--- _id: '59906' abstract: - lang: eng text: The cationic molybdenum alkylidyne N-heterocyclic carbene (NHC) complex [Mo(C-p-OMeC6H4)(OCMe(CF3)2)2 (IMes)][B(ArF4] (IMes = 1,3-dimesitylimidazol-2-ylidene) was selectively immobilized inside the pores of ordered mesoporous silica (OMS) with pore diameters of 66, 56, and 28 Å and used in the ring-expansion metathesis polymerization (REMP) of cyclic olefins to yield cyclic polymers. A strong confinement effect was observed for cis-cyclooctene (cCOE), 1,5-cyclooctadiene (COD), (+)-2,3-endo,exo-dicarbomethoxynorborn-5-ene ((+)-DCMNBE), and 2-methyl-2-phenylcycloprop-1-ene (MPCP), allowing for the synthesis of low-molecular-weight cyclic polymers even at a high monomer concentration. The exclusive formation of cyclic polymers was demonstrated by matrix-assisted laser desorption ionization time-of-flight (MALDI-TOF) mass spectrometry. Confinement also influences stereoselectivity, resulting in a pronounced increase in Z-selectivity and in an increased cis-syndiospecificity. article_type: original author: - first_name: Patrick full_name: Probst, Patrick last_name: Probst - first_name: Moritz full_name: Lindemann, Moritz last_name: Lindemann - first_name: Johanna R. full_name: Bruckner, Johanna R. last_name: Bruckner - first_name: Boshra full_name: Atwi, Boshra last_name: Atwi - first_name: Dongren full_name: Wang, Dongren last_name: Wang - first_name: Felix Richard full_name: Fischer, Felix Richard id: '107380' last_name: Fischer - first_name: Marc full_name: Högler, Marc last_name: Högler - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Niels full_name: Hansen, Niels last_name: Hansen - first_name: Michael full_name: Dyballa, Michael last_name: Dyballa - first_name: Michael R. full_name: Buchmeiser, Michael R. last_name: Buchmeiser citation: ama: Probst P, Lindemann M, Bruckner JR, et al. Ring-Expansion Metathesis Polymerization under Confinement. Journal of the American Chemical Society. 2025;147(10):8741-8750. doi:10.1021/jacs.4c18171 apa: Probst, P., Lindemann, M., Bruckner, J. R., Atwi, B., Wang, D., Fischer, F. R., Högler, M., Bauer, M., Hansen, N., Dyballa, M., & Buchmeiser, M. R. (2025). Ring-Expansion Metathesis Polymerization under Confinement. Journal of the American Chemical Society, 147(10), 8741–8750. https://doi.org/10.1021/jacs.4c18171 bibtex: '@article{Probst_Lindemann_Bruckner_Atwi_Wang_Fischer_Högler_Bauer_Hansen_Dyballa_et al._2025, title={Ring-Expansion Metathesis Polymerization under Confinement}, volume={147}, DOI={10.1021/jacs.4c18171}, number={10}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={Probst, Patrick and Lindemann, Moritz and Bruckner, Johanna R. and Atwi, Boshra and Wang, Dongren and Fischer, Felix Richard and Högler, Marc and Bauer, Matthias and Hansen, Niels and Dyballa, Michael and et al.}, year={2025}, pages={8741–8750} }' chicago: 'Probst, Patrick, Moritz Lindemann, Johanna R. Bruckner, Boshra Atwi, Dongren Wang, Felix Richard Fischer, Marc Högler, et al. “Ring-Expansion Metathesis Polymerization under Confinement.” Journal of the American Chemical Society 147, no. 10 (2025): 8741–50. https://doi.org/10.1021/jacs.4c18171.' ieee: 'P. Probst et al., “Ring-Expansion Metathesis Polymerization under Confinement,” Journal of the American Chemical Society, vol. 147, no. 10, pp. 8741–8750, 2025, doi: 10.1021/jacs.4c18171.' mla: Probst, Patrick, et al. “Ring-Expansion Metathesis Polymerization under Confinement.” Journal of the American Chemical Society, vol. 147, no. 10, American Chemical Society (ACS), 2025, pp. 8741–50, doi:10.1021/jacs.4c18171. short: P. Probst, M. Lindemann, J.R. Bruckner, B. Atwi, D. Wang, F.R. Fischer, M. Högler, M. Bauer, N. Hansen, M. Dyballa, M.R. Buchmeiser, Journal of the American Chemical Society 147 (2025) 8741–8750. date_created: 2025-05-15T06:53:39Z date_updated: 2025-05-15T06:55:29Z department: - _id: '306' doi: 10.1021/jacs.4c18171 intvolume: ' 147' issue: '10' language: - iso: eng main_file_link: - url: https://pubs.acs.org/doi/full/10.1021/jacs.4c18171 page: 8741-8750 publication: Journal of the American Chemical Society publication_identifier: issn: - 0002-7863 - 1520-5126 publication_status: published publisher: American Chemical Society (ACS) status: public title: Ring-Expansion Metathesis Polymerization under Confinement type: journal_article user_id: '48467' volume: 147 year: '2025' ... --- _id: '60600' abstract: - lang: eng text: In the search for noble metal free photocatalytic systems, iron is the dream candidate. To increase excited state lifetimes of iron complexes, the multichromophoric approach is promising, combining organic chromophores with photoactive iron complexes, potentially enabling a reservoir effect. We present a series of chromophore-functionalized complexes based on the parental FeIII complex [Fe(ImP)2][PF6] (HImP = 1,1′-(1,3-phenylene)bis(3-methyl-1-imidazole-2-ylidene)). The four organic chromophores benzene, naphthalene, anthracene, and pyrene are attached to the ImP-ligand in para-position to the coordination site to systematically investigate the influence of the steric demand and electronic properties of the chromophore on charge transfer lifetimes as well as photodynamics. A thorough ground state characterization was conducted in addition to investigations of the excited state dynamics by transient absorption spectroscopy and streak camera emission measurements. The conclusions drawn are supported by extensive DFT calculations. The emission coefficients could be significantly improved by the addition of chromophores. After excitation of the complexes with larger chromophores, coplanarization of the backbone and complex motif occurs to stabilize the formal charge. This results in population of a superligand state that exhibits a much faster radiationless relaxation to the ground state compared to the parent complex, hindering a reservoir effect. article_number: acs.inorgchem.5c00526 author: - first_name: Lennart full_name: Schmitz, Lennart id: '53140' last_name: Schmitz - first_name: Miguel A. full_name: Argüello Cordero, Miguel A. last_name: Argüello Cordero - first_name: Mohammed J. full_name: Al-Marri, Mohammed J. last_name: Al-Marri - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Hans full_name: Egold, Hans id: '101' last_name: Egold - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - first_name: Bastian Johannes full_name: Bracht, Bastian Johannes id: '86707' last_name: Bracht - first_name: Olga S. full_name: Bokareva, Olga S. last_name: Bokareva - first_name: Stefan full_name: Lochbrunner, Stefan last_name: Lochbrunner - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Schmitz L, Argüello Cordero MA, Al-Marri MJ, et al. Chromophore Induced Effects in Iron(III) Complexes. Inorganic Chemistry. Published online 2025. doi:10.1021/acs.inorgchem.5c00526 apa: Schmitz, L., Argüello Cordero, M. A., Al-Marri, M. J., Schoch, R., Egold, H., Neuba, A., Steube, J., Bracht, B. J., Bokareva, O. S., Lochbrunner, S., & Bauer, M. (2025). Chromophore Induced Effects in Iron(III) Complexes. Inorganic Chemistry, Article acs. inorgchem.5c00526. https://doi.org/10.1021/acs.inorgchem.5c00526 bibtex: '@article{Schmitz_Argüello Cordero_Al-Marri_Schoch_Egold_Neuba_Steube_Bracht_Bokareva_Lochbrunner_et al._2025, title={Chromophore Induced Effects in Iron(III) Complexes}, DOI={10.1021/acs.inorgchem.5c00526}, number={acs. inorgchem.5c00526}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Schmitz, Lennart and Argüello Cordero, Miguel A. and Al-Marri, Mohammed J. and Schoch, Roland and Egold, Hans and Neuba, Adam and Steube, Jakob and Bracht, Bastian Johannes and Bokareva, Olga S. and Lochbrunner, Stefan and et al.}, year={2025} }' chicago: Schmitz, Lennart, Miguel A. Argüello Cordero, Mohammed J. Al-Marri, Roland Schoch, Hans Egold, Adam Neuba, Jakob Steube, et al. “Chromophore Induced Effects in Iron(III) Complexes.” Inorganic Chemistry, 2025. https://doi.org/10.1021/acs.inorgchem.5c00526. ieee: 'L. Schmitz et al., “Chromophore Induced Effects in Iron(III) Complexes,” Inorganic Chemistry, Art. no. acs. inorgchem.5c00526, 2025, doi: 10.1021/acs.inorgchem.5c00526.' mla: Schmitz, Lennart, et al. “Chromophore Induced Effects in Iron(III) Complexes.” Inorganic Chemistry, acs. inorgchem.5c00526, American Chemical Society (ACS), 2025, doi:10.1021/acs.inorgchem.5c00526. short: L. Schmitz, M.A. Argüello Cordero, M.J. Al-Marri, R. Schoch, H. Egold, A. Neuba, J. Steube, B.J. Bracht, O.S. Bokareva, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2025). date_created: 2025-07-14T08:49:25Z date_updated: 2025-08-15T12:18:08Z department: - _id: '306' doi: 10.1021/acs.inorgchem.5c00526 keyword: - Photo language: - iso: eng publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published publisher: American Chemical Society (ACS) status: public title: Chromophore Induced Effects in Iron(III) Complexes type: journal_article user_id: '48467' year: '2025' ... --- _id: '58180' abstract: - lang: eng text: 'A series of CoIII complexes [Co(RImP)2][PF6], with HMeImP = 1,1′-(1,3-phenylene)bis(3-methyl-1-imidazole-2-ylidene)) and R = Me, Et, iPr, nBu, is presented in this work. The influence of the strong donor ligand on the ground and excited-state photophysical properties was investigated in the context of different alkyl substituents at the imidazole nitrogen. X-ray diffraction revealed no significant alterations of the structures and all differences in the series emerge from the electronic structures. These were probed via cyclic voltammetry and UV–vis spectroscopy, detailing the influence of the different alkyl substituents on the ground-state properties. All complexes are emissive at 77 K from a 3MC state, which exhibits lifetimes in the range of 1–5 ns at room temperature, depending on the alkyl substituent. Therefore, it is clearly shown that even small differences in the electronic structure have a large impact on the details of the excited state landscape. The observed behavior was rationalized by a detailed DFT analysis, which shows that the minimum-energy crossing point to the ground-state is located only slightly above the MC energy: Consequently, nonradiative decay to the ground state at room temperature is enabled, while at 77 K this path is prohibited, leading to low-temperature 3MC emission.' author: - first_name: Athul full_name: Krishna, Athul last_name: Krishna - first_name: Lorena full_name: Fritsch, Lorena id: '44418' last_name: Fritsch - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - first_name: Miguel A. full_name: Argüello Cordero, Miguel A. last_name: Argüello Cordero - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Stefan full_name: Lochbrunner, Stefan last_name: Lochbrunner - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Krishna A, Fritsch L, Steube J, et al. Low Temperature Emissive Cyclometalated Cobalt(III) Complexes. Inorganic Chemistry. Published online 2025. doi:10.1021/acs.inorgchem.4c04479 apa: Krishna, A., Fritsch, L., Steube, J., Argüello Cordero, M. A., Schoch, R., Neuba, A., Lochbrunner, S., & Bauer, M. (2025). Low Temperature Emissive Cyclometalated Cobalt(III) Complexes. Inorganic Chemistry. https://doi.org/10.1021/acs.inorgchem.4c04479 bibtex: '@article{Krishna_Fritsch_Steube_Argüello Cordero_Schoch_Neuba_Lochbrunner_Bauer_2025, title={Low Temperature Emissive Cyclometalated Cobalt(III) Complexes}, DOI={10.1021/acs.inorgchem.4c04479}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Krishna, Athul and Fritsch, Lorena and Steube, Jakob and Argüello Cordero, Miguel A. and Schoch, Roland and Neuba, Adam and Lochbrunner, Stefan and Bauer, Matthias}, year={2025} }' chicago: Krishna, Athul, Lorena Fritsch, Jakob Steube, Miguel A. Argüello Cordero, Roland Schoch, Adam Neuba, Stefan Lochbrunner, and Matthias Bauer. “Low Temperature Emissive Cyclometalated Cobalt(III) Complexes.” Inorganic Chemistry, 2025. https://doi.org/10.1021/acs.inorgchem.4c04479. ieee: 'A. Krishna et al., “Low Temperature Emissive Cyclometalated Cobalt(III) Complexes,” Inorganic Chemistry, 2025, doi: 10.1021/acs.inorgchem.4c04479.' mla: Krishna, Athul, et al. “Low Temperature Emissive Cyclometalated Cobalt(III) Complexes.” Inorganic Chemistry, American Chemical Society (ACS), 2025, doi:10.1021/acs.inorgchem.4c04479. short: A. Krishna, L. Fritsch, J. Steube, M.A. Argüello Cordero, R. Schoch, A. Neuba, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2025). date_created: 2025-01-15T08:29:21Z date_updated: 2025-08-15T12:30:18Z department: - _id: '306' doi: 10.1021/acs.inorgchem.4c04479 keyword: - Photo language: - iso: eng publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published publisher: American Chemical Society (ACS) status: public title: Low Temperature Emissive Cyclometalated Cobalt(III) Complexes type: journal_article user_id: '48467' year: '2025' ... --- _id: '56075' abstract: - lang: eng text: An isostructural series of FeII, FeIII, and Fe(IV)complexes [Fe(ImP)2]0/+/2+ utilizing the ImP 1,1′-(1,3-phenylene)-bis(3-methyl-1-imidazol-2-ylidene) ligand, combining N-heterocy-clic carbenes and cyclometalating functions, is presented. The strong donor motif stabilizes the high-valent Fe(IV) oxidation state yet keeps the FeII oxidation state accessible from the parent Fe(III)compound. Chemical oxidation of [Fe(ImP)2]+ yields stable [FeIV(ImP)2]2+. In contrast, [FeII(ImP)2]0, obtained by reduction,is highly sensitive toward oxygen. Exhaustive ground state characterization by single-crystal X-ray diffraction, 1H NMR,Mössbauer spectroscopy, temperature-dependent magnetic measurements, a combination of X-ray absorption near edge structureand valence-to-core, as well as core-to-core X-ray emission spectroscopy, complemented by detailed density functional theory (DFT) analysis, reveals that the three complexes[Fe(ImP)2]0/+/2+ can be unequivocally attributed to low-spin d6, d5, and d4 complexes. The excited state landscape of the Fe(II) and Fe(IV) complexes is characterized by short-lived 3MLCT and 3LMCT states, with lifetimes of 5.1 and 1.4 ps, respectively. In the FeII-compound, an energetically low-lying MC state leads to fast deactivation of the MLCT state. The distorted square-pyramidal state, where one carbene is dissociated, can not only relax into the ground state, but also into a singlet dissociated state. Its formation was investigated with time-dependent optical spectroscopy, while insights into its structure were gained by NMR spectroscopy. author: - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - first_name: Lorena full_name: Fritsch, Lorena id: '44418' last_name: Fritsch - first_name: Ayla full_name: Kruse, Ayla last_name: Kruse - first_name: Olga S. full_name: Bokareva, Olga S. last_name: Bokareva - first_name: Serhiy full_name: Demeshko, Serhiy last_name: Demeshko - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Mohammad full_name: Alaraby, Mohammad last_name: Alaraby - first_name: Hans full_name: Egold, Hans id: '101' last_name: Egold - first_name: Bastian Johannes full_name: Bracht, Bastian Johannes id: '86707' last_name: Bracht - first_name: Lennart full_name: Schmitz, Lennart id: '53140' last_name: Schmitz - first_name: Stephan full_name: Hohloch, Stephan last_name: Hohloch - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Franc full_name: Meyer, Franc last_name: Meyer - first_name: Oliver full_name: Kühn, Oliver last_name: Kühn - first_name: Stefan full_name: Lochbrunner, Stefan last_name: Lochbrunner - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Steube J, Fritsch L, Kruse A, et al. Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States. Inorganic Chemistry. Published online 2024. doi:10.1021/acs.inorgchem.4c02576 apa: Steube, J., Fritsch, L., Kruse, A., Bokareva, O. S., Demeshko, S., Elgabarty, H., Schoch, R., Alaraby, M., Egold, H., Bracht, B. J., Schmitz, L., Hohloch, S., Kühne, T. D., Meyer, F., Kühn, O., Lochbrunner, S., & Bauer, M. (2024). Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States. Inorganic Chemistry. https://doi.org/10.1021/acs.inorgchem.4c02576 bibtex: '@article{Steube_Fritsch_Kruse_Bokareva_Demeshko_Elgabarty_Schoch_Alaraby_Egold_Bracht_et al._2024, title={Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States}, DOI={10.1021/acs.inorgchem.4c02576}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Steube, Jakob and Fritsch, Lorena and Kruse, Ayla and Bokareva, Olga S. and Demeshko, Serhiy and Elgabarty, Hossam and Schoch, Roland and Alaraby, Mohammad and Egold, Hans and Bracht, Bastian Johannes and et al.}, year={2024} }' chicago: Steube, Jakob, Lorena Fritsch, Ayla Kruse, Olga S. Bokareva, Serhiy Demeshko, Hossam Elgabarty, Roland Schoch, et al. “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.” Inorganic Chemistry, 2024. https://doi.org/10.1021/acs.inorgchem.4c02576. ieee: 'J. Steube et al., “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States,” Inorganic Chemistry, 2024, doi: 10.1021/acs.inorgchem.4c02576.' mla: Steube, Jakob, et al. “Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States.” Inorganic Chemistry, American Chemical Society (ACS), 2024, doi:10.1021/acs.inorgchem.4c02576. short: J. Steube, L. Fritsch, A. Kruse, O.S. Bokareva, S. Demeshko, H. Elgabarty, R. Schoch, M. Alaraby, H. Egold, B.J. Bracht, L. Schmitz, S. Hohloch, T.D. Kühne, F. Meyer, O. Kühn, S. Lochbrunner, M. Bauer, Inorganic Chemistry (2024). date_created: 2024-09-05T11:34:20Z date_updated: 2025-08-15T12:17:35Z department: - _id: '306' doi: 10.1021/acs.inorgchem.4c02576 keyword: - Photo language: - iso: eng publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published publisher: American Chemical Society (ACS) status: public title: Isostructural Series of a Cyclometalated Iron Complex in Three Oxidation States type: journal_article user_id: '48467' year: '2024' ... --- _id: '56074' abstract: - lang: eng text: Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light‐induced proton reduction systems. Developing competitive base metal dyads is mandatory for a more sustainable future. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. A Fe─Co dyad that exhibits photocatalytic H2 production activity is studied using femtosecond X‐ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time‐dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the Fe(II) photosensitizer to the cobaloxime catalyst. This novel approach enables the simultaneous measurement of the transient X‐ray emission at the iron and cobalt K‐edges in a two‐color experiment. With this methodology, the excited state dynamics are correlated to the electron transfer processes, and evidence of the Fe→Co electron transfer as an initial step of proton reduction activity is unraveled. author: - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Marina full_name: Huber‐Gedert, Marina last_name: Huber‐Gedert - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Aleksandr full_name: Kalinko, Aleksandr last_name: Kalinko - first_name: Jacek full_name: Kubicki, Jacek last_name: Kubicki - first_name: Ahmet full_name: Kertmen, Ahmet last_name: Kertmen - first_name: Natalia full_name: Lindner, Natalia last_name: Lindner - first_name: Dmitry full_name: Khakhulin, Dmitry last_name: Khakhulin - first_name: Frederico A. full_name: Lima, Frederico A. last_name: Lima - first_name: Tae‐Kyu full_name: Choi, Tae‐Kyu last_name: Choi - first_name: Mykola full_name: Biednov, Mykola last_name: Biednov - first_name: Lennart full_name: Schmitz, Lennart id: '53140' last_name: Schmitz - first_name: Natalia full_name: Piergies, Natalia last_name: Piergies - first_name: Peter full_name: Zalden, Peter last_name: Zalden - first_name: Katerina full_name: Kubicek, Katerina last_name: Kubicek - first_name: Angel full_name: Rodriguez‐Fernandez, Angel last_name: Rodriguez‐Fernandez - first_name: Mohammad Alaraby full_name: Salem, Mohammad Alaraby last_name: Salem - first_name: Sophie E. full_name: Canton, Sophie E. last_name: Canton - first_name: Christian full_name: Bressler, Christian last_name: Bressler - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Wojciech full_name: Gawelda, Wojciech last_name: Gawelda - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Nowakowski M, Huber‐Gedert M, Elgabarty H, et al. Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. Advanced Science. Published online 2024. doi:10.1002/advs.202404348 apa: Nowakowski, M., Huber‐Gedert, M., Elgabarty, H., Kalinko, A., Kubicki, J., Kertmen, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T., Biednov, M., Schmitz, L., Piergies, N., Zalden, P., Kubicek, K., Rodriguez‐Fernandez, A., Salem, M. A., Canton, S. E., Bressler, C., … Bauer, M. (2024). Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. Advanced Science. https://doi.org/10.1002/advs.202404348 bibtex: '@article{Nowakowski_Huber‐Gedert_Elgabarty_Kalinko_Kubicki_Kertmen_Lindner_Khakhulin_Lima_Choi_et al._2024, title={Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad}, DOI={10.1002/advs.202404348}, journal={Advanced Science}, publisher={Wiley}, author={Nowakowski, Michał and Huber‐Gedert, Marina and Elgabarty, Hossam and Kalinko, Aleksandr and Kubicki, Jacek and Kertmen, Ahmet and Lindner, Natalia and Khakhulin, Dmitry and Lima, Frederico A. and Choi, Tae‐Kyu and et al.}, year={2024} }' chicago: Nowakowski, Michał, Marina Huber‐Gedert, Hossam Elgabarty, Aleksandr Kalinko, Jacek Kubicki, Ahmet Kertmen, Natalia Lindner, et al. “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Advanced Science, 2024. https://doi.org/10.1002/advs.202404348. ieee: 'M. Nowakowski et al., “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad,” Advanced Science, 2024, doi: 10.1002/advs.202404348.' mla: Nowakowski, Michał, et al. “Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Advanced Science, Wiley, 2024, doi:10.1002/advs.202404348. short: M. Nowakowski, M. Huber‐Gedert, H. Elgabarty, A. Kalinko, J. Kubicki, A. Kertmen, N. Lindner, D. Khakhulin, F.A. Lima, T. Choi, M. Biednov, L. Schmitz, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez‐Fernandez, M.A. Salem, S.E. Canton, C. Bressler, T.D. Kühne, W. Gawelda, M. Bauer, Advanced Science (2024). date_created: 2024-09-05T11:31:30Z date_updated: 2025-08-15T12:49:56Z department: - _id: '306' doi: 10.1002/advs.202404348 keyword: - Photo - Xray language: - iso: eng publication: Advanced Science publication_identifier: issn: - 2198-3844 - 2198-3844 publication_status: published publisher: Wiley status: public title: Ultrafast Two‐Color X‐Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad type: journal_article user_id: '48467' year: '2024' ... --- _id: '52346' abstract: - lang: eng text: Promising cathode materials for fluoride-ion batteries (FIBs) are 3d transition metal containing oxides with Ruddlesden-Popper-type structure. So far, multi-elemental compositions were not investigated, but could alternate electrochemical performance similar to what has been found for cathode materials for lithium-ion batteries. Within this study, we investigate RP type La2Ni0.75Co0.25O4.08 as an intercalation-based active cathode material for all-solid-state FIBs. We determine the structural changes of La2Ni0.75Co0.25O4.08 during fluoride intercalation / de-intercalation by ex-situ X-ray diffraction, which showed that F- insertion leads to transformation of the parent phase to three different phases. Changes in Ni and Co oxidation states and coordination environment were examined by X-ray absorption spectroscopy and magnetic measurements in order to understand the complex reaction behaviour of the phases in detail, showing that the two transition metals behave differently in the charging and discharging process. Under optimized operating conditions, a cycle life of 120 cycles at a critical cut-off capacity of 40 mAh g-1 against Pb/PbF2 was obtained, which is one of the highest observed for intercalation electrode materials in FIBs so far. The average Coulombic efficiencies ranged from 85% to 90%. Thus, La2Ni0.75Co0.25O4.08 could be a promising candidate for cycling-stable high-energy cathode materials for all-solid-state FIBs author: - first_name: Vanita full_name: Vanita, Vanita last_name: Vanita - first_name: Aamir Iqbal full_name: Waidha, Aamir Iqbal last_name: Waidha - first_name: Sami full_name: Vasala, Sami last_name: Vasala - first_name: Pascal full_name: Puphal, Pascal last_name: Puphal - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Pieter full_name: Glatzel, Pieter last_name: Glatzel - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Oliver full_name: Clemens, Oliver last_name: Clemens citation: ama: Vanita V, Waidha AI, Vasala S, et al. Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries. Journal of Materials Chemistry A. 2024;(12). doi:10.1039/d4ta00704b apa: Vanita, V., Waidha, A. I., Vasala, S., Puphal, P., Schoch, R., Glatzel, P., Bauer, M., & Clemens, O. (2024). Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries. Journal of Materials Chemistry A, 12. https://doi.org/10.1039/d4ta00704b bibtex: '@article{Vanita_Waidha_Vasala_Puphal_Schoch_Glatzel_Bauer_Clemens_2024, title={Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries}, DOI={10.1039/d4ta00704b}, number={12}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Vanita, Vanita and Waidha, Aamir Iqbal and Vasala, Sami and Puphal, Pascal and Schoch, Roland and Glatzel, Pieter and Bauer, Matthias and Clemens, Oliver}, year={2024} }' chicago: Vanita, Vanita, Aamir Iqbal Waidha, Sami Vasala, Pascal Puphal, Roland Schoch, Pieter Glatzel, Matthias Bauer, and Oliver Clemens. “Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for All-Solid-State Fluoride Ion Batteries.” Journal of Materials Chemistry A, no. 12 (2024). https://doi.org/10.1039/d4ta00704b. ieee: 'V. Vanita et al., “Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries,” Journal of Materials Chemistry A, no. 12, 2024, doi: 10.1039/d4ta00704b.' mla: Vanita, Vanita, et al. “Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for All-Solid-State Fluoride Ion Batteries.” Journal of Materials Chemistry A, no. 12, Royal Society of Chemistry (RSC), 2024, doi:10.1039/d4ta00704b. short: V. Vanita, A.I. Waidha, S. Vasala, P. Puphal, R. Schoch, P. Glatzel, M. Bauer, O. Clemens, Journal of Materials Chemistry A (2024). date_created: 2024-03-07T10:01:09Z date_updated: 2025-08-15T12:50:31Z department: - _id: '306' doi: 10.1039/d4ta00704b issue: '12' keyword: - Xray language: - iso: eng publication: Journal of Materials Chemistry A publication_identifier: issn: - 2050-7488 - 2050-7496 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Insights into the First Multi-Transition-Metal Containing Ruddlesden Popper-Type Cathode for all-solid-state Fluoride Ion Batteries type: journal_article user_id: '48467' year: '2024' ... --- _id: '60216' abstract: - lang: eng text: Hydride donors such as DIBAL or CuH react with ZnO and ZrO2 via hydrogen spillover. This suggests that hydrogen spillover in catalysts based on these metal oxides may take place via initial hydride transfer and not via proton–electron transfer. author: - first_name: Michael full_name: Benz, Michael last_name: Benz - first_name: Osman full_name: Bunjaku, Osman last_name: Bunjaku - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Alexander full_name: Allgaier, Alexander last_name: Allgaier - first_name: Indro full_name: Biswas, Indro last_name: Biswas - first_name: Joris full_name: van Slageren, Joris last_name: van Slageren - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Deven P. full_name: Estes, Deven P. last_name: Estes citation: ama: 'Benz M, Bunjaku O, Nowakowski M, et al. Hydrogen spillover through hydride transfer: the reaction of ZnO and ZrO2 with strong hydride donors. Catalysis Science & Technology. 2024;14(20):5854-5863. doi:10.1039/d4cy00504j' apa: 'Benz, M., Bunjaku, O., Nowakowski, M., Allgaier, A., Biswas, I., van Slageren, J., Bauer, M., & Estes, D. P. (2024). Hydrogen spillover through hydride transfer: the reaction of ZnO and ZrO2 with strong hydride donors. Catalysis Science & Technology, 14(20), 5854–5863. https://doi.org/10.1039/d4cy00504j' bibtex: '@article{Benz_Bunjaku_Nowakowski_Allgaier_Biswas_van Slageren_Bauer_Estes_2024, title={Hydrogen spillover through hydride transfer: the reaction of ZnO and ZrO2 with strong hydride donors}, volume={14}, DOI={10.1039/d4cy00504j}, number={20}, journal={Catalysis Science & Technology}, publisher={Royal Society of Chemistry (RSC)}, author={Benz, Michael and Bunjaku, Osman and Nowakowski, Michał and Allgaier, Alexander and Biswas, Indro and van Slageren, Joris and Bauer, Matthias and Estes, Deven P.}, year={2024}, pages={5854–5863} }' chicago: 'Benz, Michael, Osman Bunjaku, Michał Nowakowski, Alexander Allgaier, Indro Biswas, Joris van Slageren, Matthias Bauer, and Deven P. Estes. “Hydrogen Spillover through Hydride Transfer: The Reaction of ZnO and ZrO2 with Strong Hydride Donors.” Catalysis Science & Technology 14, no. 20 (2024): 5854–63. https://doi.org/10.1039/d4cy00504j.' ieee: 'M. Benz et al., “Hydrogen spillover through hydride transfer: the reaction of ZnO and ZrO2 with strong hydride donors,” Catalysis Science & Technology, vol. 14, no. 20, pp. 5854–5863, 2024, doi: 10.1039/d4cy00504j.' mla: 'Benz, Michael, et al. “Hydrogen Spillover through Hydride Transfer: The Reaction of ZnO and ZrO2 with Strong Hydride Donors.” Catalysis Science & Technology, vol. 14, no. 20, Royal Society of Chemistry (RSC), 2024, pp. 5854–63, doi:10.1039/d4cy00504j.' short: M. Benz, O. Bunjaku, M. Nowakowski, A. Allgaier, I. Biswas, J. van Slageren, M. Bauer, D.P. Estes, Catalysis Science & Technology 14 (2024) 5854–5863. date_created: 2025-06-16T08:55:24Z date_updated: 2025-08-15T12:42:34Z department: - _id: '306' doi: 10.1039/d4cy00504j intvolume: ' 14' issue: '20' keyword: - Xray language: - iso: eng page: 5854-5863 publication: Catalysis Science & Technology publication_identifier: issn: - 2044-4753 - 2044-4761 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: 'Hydrogen spillover through hydride transfer: the reaction of ZnO and ZrO2 with strong hydride donors' type: journal_article user_id: '48467' volume: 14 year: '2024' ... --- _id: '54024' abstract: - lang: eng text: Transition metal complexes, particularly copper hydrides, play an important role in various catalytic processes and molecular inorganic chemistry. This study employs synchrotron hard X‐ray spectroscopy to gain insights into the geometric and electronic properties of copper hydrides as potential catalysts for CO2 hydrogenation. The potential of high energy resolution X‐ray absorption near‐edge structure (HERFD‐XANES) and valence‐to‐core X‐ray emission (VtC‐XES) is demonstrated with measurement on Stryker's reagent (Cu6H6) and [Cu3(μ3‐H)(dpmppe)2](PF6)2 (Cu3H), alongside a non‐hydride copper compound (Cu‐I). The XANES analysis reveals that coordination geometries strongly influence the spectra, providing only indirect details about hydride coordination. The VtC‐XES analysis exhibits a distinct signal around 8975 eV, offering a diagnostic tool to identify hydride ligands. Theoretical calculations support and extend these findings by comparing hydride‐containing complexes with their hydride‐free counterparts. article_type: original author: - first_name: Lorena full_name: Fritsch, Lorena id: '44418' last_name: Fritsch - first_name: Pia full_name: Rehsies, Pia id: '46959' last_name: Rehsies - first_name: Wael full_name: Barakat, Wael last_name: Barakat - first_name: Deven P. full_name: Estes, Deven P. last_name: Estes - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Fritsch L, Rehsies P, Barakat W, Estes DP, Bauer M. Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐ray Spectroscopy. Chemistry – A European Journal. 2024;30(36). doi:10.1002/chem.202400357 apa: Fritsch, L., Rehsies, P., Barakat, W., Estes, D. P., & Bauer, M. (2024). Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐ray Spectroscopy. Chemistry – A European Journal, 30(36). https://doi.org/10.1002/chem.202400357 bibtex: '@article{Fritsch_Rehsies_Barakat_Estes_Bauer_2024, title={Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐ray Spectroscopy}, volume={30}, DOI={10.1002/chem.202400357}, number={36}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Fritsch, Lorena and Rehsies, Pia and Barakat, Wael and Estes, Deven P. and Bauer, Matthias}, year={2024} }' chicago: Fritsch, Lorena, Pia Rehsies, Wael Barakat, Deven P. Estes, and Matthias Bauer. “Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐ray Spectroscopy.” Chemistry – A European Journal 30, no. 36 (2024). https://doi.org/10.1002/chem.202400357. ieee: 'L. Fritsch, P. Rehsies, W. Barakat, D. P. Estes, and M. Bauer, “Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐ray Spectroscopy,” Chemistry – A European Journal, vol. 30, no. 36, 2024, doi: 10.1002/chem.202400357.' mla: Fritsch, Lorena, et al. “Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐ray Spectroscopy.” Chemistry – A European Journal, vol. 30, no. 36, Wiley, 2024, doi:10.1002/chem.202400357. short: L. Fritsch, P. Rehsies, W. Barakat, D.P. Estes, M. Bauer, Chemistry – A European Journal 30 (2024). date_created: 2024-05-07T08:41:11Z date_updated: 2025-08-15T12:51:10Z department: - _id: '306' doi: 10.1002/chem.202400357 intvolume: ' 30' issue: '36' keyword: - Xray language: - iso: eng publication: Chemistry – A European Journal publication_identifier: issn: - 0947-6539 - 1521-3765 publication_status: published publisher: Wiley status: public title: Detection and Characterization of Hydride Ligands in Copper Complexes by Hard X‐ray Spectroscopy type: journal_article user_id: '48467' volume: 30 year: '2024' ... --- _id: '54969' abstract: - lang: eng text: This work presents a new and facile route for the preparation of iron oxide-based catalysts supported on alumina, which enables the targeted synthesis of catalysts with an increased amount of isolated tetrahedrally coordinated iron centers compared to a conventional impregnation procedure, and therefore leads to an increase in activity for CO oxidation reaction. By a multi-step impregnation–calcination protocol, the catalysts were synthesized with iron loadings of between 1 and 10 wt%, and their catalytic activity was then compared with a 10 wt% loaded catalyst prepared by conventional single impregnation. With a loading of 8 wt%, the presented catalysts showed an improved catalytic activity regarding light-off and full conversion temperatures compared to this reference. Through the application of several analytical methods (PXRD, PDF, DRUVS, SEM, XAFS), the improved catalytic activity can be correlated with an increased amount of isolated iron centers and a significantly reduced fraction of agglomerates or particles. article_number: '416' article_type: original author: - first_name: Steffen full_name: Schlicher, Steffen last_name: Schlicher - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Nils full_name: Prinz, Nils last_name: Prinz - first_name: Mirijam full_name: Zobel, Mirijam last_name: Zobel - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Schlicher S, Schoch R, Prinz N, Zobel M, Bauer M. New and Facile Preparation Method for Highly Active Iron Oxide Catalysts for CO Oxidation. Catalysts. 2024;14(7). doi:10.3390/catal14070416 apa: Schlicher, S., Schoch, R., Prinz, N., Zobel, M., & Bauer, M. (2024). New and Facile Preparation Method for Highly Active Iron Oxide Catalysts for CO Oxidation. Catalysts, 14(7), Article 416. https://doi.org/10.3390/catal14070416 bibtex: '@article{Schlicher_Schoch_Prinz_Zobel_Bauer_2024, title={New and Facile Preparation Method for Highly Active Iron Oxide Catalysts for CO Oxidation}, volume={14}, DOI={10.3390/catal14070416}, number={7416}, journal={Catalysts}, publisher={MDPI AG}, author={Schlicher, Steffen and Schoch, Roland and Prinz, Nils and Zobel, Mirijam and Bauer, Matthias}, year={2024} }' chicago: Schlicher, Steffen, Roland Schoch, Nils Prinz, Mirijam Zobel, and Matthias Bauer. “New and Facile Preparation Method for Highly Active Iron Oxide Catalysts for CO Oxidation.” Catalysts 14, no. 7 (2024). https://doi.org/10.3390/catal14070416. ieee: 'S. Schlicher, R. Schoch, N. Prinz, M. Zobel, and M. Bauer, “New and Facile Preparation Method for Highly Active Iron Oxide Catalysts for CO Oxidation,” Catalysts, vol. 14, no. 7, Art. no. 416, 2024, doi: 10.3390/catal14070416.' mla: Schlicher, Steffen, et al. “New and Facile Preparation Method for Highly Active Iron Oxide Catalysts for CO Oxidation.” Catalysts, vol. 14, no. 7, 416, MDPI AG, 2024, doi:10.3390/catal14070416. short: S. Schlicher, R. Schoch, N. Prinz, M. Zobel, M. Bauer, Catalysts 14 (2024). date_created: 2024-07-02T07:10:14Z date_updated: 2025-08-15T12:50:52Z department: - _id: '306' doi: 10.3390/catal14070416 intvolume: ' 14' issue: '7' keyword: - Catalysis language: - iso: eng publication: Catalysts publication_identifier: issn: - 2073-4344 publication_status: published publisher: MDPI AG status: public title: New and Facile Preparation Method for Highly Active Iron Oxide Catalysts for CO Oxidation type: journal_article user_id: '48467' volume: 14 year: '2024' ... --- _id: '52345' abstract: - lang: eng text: Photoactive chromium(III) complexes saw a conceptual breakthrough with the discovery of the prototypical molecular ruby mer-[Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine), which shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered spin-flip states. In contrast to the numerous studies on chromium(III) photophysics, only 10 luminescent molybdenum(III) complexes have been reported so far. Here, we present the synthesis and characterization of mer-MoX3(ddpd) (1, X = Cl; 2, X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homologue of the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field splitting using magnetic susceptibility measurements and electron paramagnetic resonance spectroscopy. Electronic spectra covering the spin-forbidden transitions show that the spin-flip states in mer-1, mer-2, and cisfac-[3]3+ are much lower in energy than those in comparable chromium(III) compounds. While all three complexes show weak spin-flip phosphorescence in NIR-II, the emission of cisfac-[3]3+ peaking at 1550 nm is particularly low in energy. Femtosecond transient absorption spectroscopy reveals a short excited-state lifetime of 1.4 ns, 6 orders of magnitude shorter than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio multireference calculations, we break down the reasons for this disparity and derive principles for the design of future stable photoactive molybdenum(III) complexes. article_type: original author: - first_name: Winald R. full_name: Kitzmann, Winald R. last_name: Kitzmann - first_name: David full_name: Hunger, David last_name: Hunger - first_name: Antti-Pekka M. full_name: Reponen, Antti-Pekka M. last_name: Reponen - first_name: Christoph full_name: Förster, Christoph last_name: Förster - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Sascha full_name: Feldmann, Sascha last_name: Feldmann - first_name: Joris full_name: van Slageren, Joris last_name: van Slageren - first_name: Katja full_name: Heinze, Katja last_name: Heinze citation: ama: Kitzmann WR, Hunger D, Reponen A-PM, et al. Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry. 2023;62(39):15797-15808. doi:10.1021/acs.inorgchem.3c02186 apa: Kitzmann, W. R., Hunger, D., Reponen, A.-P. M., Förster, C., Schoch, R., Bauer, M., Feldmann, S., van Slageren, J., & Heinze, K. (2023). Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby. Inorganic Chemistry, 62(39), 15797–15808. https://doi.org/10.1021/acs.inorgchem.3c02186 bibtex: '@article{Kitzmann_Hunger_Reponen_Förster_Schoch_Bauer_Feldmann_van Slageren_Heinze_2023, title={Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby}, volume={62}, DOI={10.1021/acs.inorgchem.3c02186}, number={39}, journal={Inorganic Chemistry}, publisher={American Chemical Society (ACS)}, author={Kitzmann, Winald R. and Hunger, David and Reponen, Antti-Pekka M. and Förster, Christoph and Schoch, Roland and Bauer, Matthias and Feldmann, Sascha and van Slageren, Joris and Heinze, Katja}, year={2023}, pages={15797–15808} }' chicago: 'Kitzmann, Winald R., David Hunger, Antti-Pekka M. Reponen, Christoph Förster, Roland Schoch, Matthias Bauer, Sascha Feldmann, Joris van Slageren, and Katja Heinze. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry 62, no. 39 (2023): 15797–808. https://doi.org/10.1021/acs.inorgchem.3c02186.' ieee: 'W. R. Kitzmann et al., “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby,” Inorganic Chemistry, vol. 62, no. 39, pp. 15797–15808, 2023, doi: 10.1021/acs.inorgchem.3c02186.' mla: Kitzmann, Winald R., et al. “Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby.” Inorganic Chemistry, vol. 62, no. 39, American Chemical Society (ACS), 2023, pp. 15797–808, doi:10.1021/acs.inorgchem.3c02186. short: W.R. Kitzmann, D. Hunger, A.-P.M. Reponen, C. Förster, R. Schoch, M. Bauer, S. Feldmann, J. van Slageren, K. Heinze, Inorganic Chemistry 62 (2023) 15797–15808. date_created: 2024-03-07T09:57:30Z date_updated: 2024-03-07T10:02:58Z department: - _id: '306' doi: 10.1021/acs.inorgchem.3c02186 intvolume: ' 62' issue: '39' keyword: - Inorganic Chemistry - Physical and Theoretical Chemistry language: - iso: eng page: 15797-15808 publication: Inorganic Chemistry publication_identifier: issn: - 0020-1669 - 1520-510X publication_status: published publisher: American Chemical Society (ACS) status: public title: Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby type: journal_article user_id: '48467' volume: 62 year: '2023' ... --- _id: '53434' abstract: - lang: eng text: Im Rahmen dieser Dissertation wurden Katalysatoren, welche auf der thermischen Zersetzung von metallorganischen Gerüstverbindungen basieren, mittels Röntgenabsorptionsspektroskopie (XAS) und Röntgenemissionsspektroskopie (XES) untersucht. Durch diesen synthetischen Ansatz können hochdisperse Ni-basierte Katalysatoren eingebettet in einer Kohlenstoffmatrix gewonnen werden, welche für die Methanisierung von CO2 Einsatz finden. Diese sollen eine hohe Stabilität gegenüber Wasserstoffausfällen aufweisen, welche bedingt durch Wetterfluktuationen in der Gewinnung von grünem Wasserstoff auftreten. Um ein derartiges System gezielt gestalten zu können, ist ein detailliertes Verständnis zugrundeliegender chemischer Mechanismen und damit einhergehend elektronischer Strukturen der Katalysatorsysteme notwendig. Durch die detaillierte Analyse der Katalysator-Vorstufen mittels XAS konnte gezeigt werden, dass auch unter reduktiven Bedingungen in der thermischen Zersetzung Spuren von Ni(II) vorliegen und keine reine Nifcc-Struktur erreicht werden konnte. Eine detaillierte Auswertung der gleichen Präkatalysatoren mittels XES konnte durch eine neuartige Kombination von HERFD-XANES, theoretischer Berechnungen und VtC-XES einen eindeutigen Beweis für das Vorhandensein der gewünschten Kohlenstoffmatrix sowie Spuren von NiO im Präkatalysator liefern, welche sich vorteilhaft auf die spätere Aktivität im finalen Katalysator auswirken. Abschließend konnte mittels einer in-situ Untersuchung der Temperaturbereich, in dem sich die aktive Katalysatorspezies ausbildet, auf 80 bis 200 C eingegrenzt werden. Schließlich konnte ein eindeutiger Zusammenhang zwischen dem Verlust einer stabilisierenden Kohlenstoffschicht und einem Rückgang der Aktivität belegt werden. - lang: eng text: This work aimed to establish methods based on X-ray absorption (XAS) and emission spectroscopy (XES) to study Ni-based catalysts obtained by the thermal decomposition of metal-organic framework compounds. Through the chosen synthetic approach, highly dispersed Ni-based catalysts embedded in a carbon matrix were obtained, suitable for the methanation of CO2. These catalysts are targeted to be highly stable against hydrogen dropouts that can occur due to weather fluctuations during the production of green hydrogen using water electrolysis. However, a detailed understanding of the underlying chemical mechanisms and the associated electronic structures of the catalyst systems is necessary to design such a system in a targeted manner. Detailed analysis of the catalyst precursor by XAS showed that although a suitable pre-catalyst can be prepared even under mildly reducing conditions, traces of Ni(II) are still present under reducing conditions during thermal decomposition, and a pure Nifcc structure was not achieved. Detailed XES analysis of the same pre-catalysts, using a novel combination of HERFD-XANES, theoretical calculations, and VtC-XES, provided clear evidence for the presence of the desired carbon matrix, as well as traces of NiO in the pre-catalyst, which has a beneficial effect on the subsequent activity in the final catalyst. Finally, by in-situ investigation, the temperature range in which the active catalyst species is formed could be narrowed down to 80 to 200 C. Furthermore, a clear correlation was proven between the loss of a stabilizing carbon layer and decreased activity. author: - first_name: Sven full_name: Strübbe, Sven last_name: Strübbe citation: ama: Strübbe S. Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy. Universitätsbibliothek Paderborn; 2023. doi:10.17619/UNIPB/1-1752 apa: Strübbe, S. (2023). Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy. Universitätsbibliothek Paderborn. https://doi.org/10.17619/UNIPB/1-1752 bibtex: '@book{Strübbe_2023, title={Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy}, DOI={10.17619/UNIPB/1-1752}, publisher={Universitätsbibliothek Paderborn}, author={Strübbe, Sven}, year={2023} }' chicago: Strübbe, Sven. Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy. Universitätsbibliothek Paderborn, 2023. https://doi.org/10.17619/UNIPB/1-1752. ieee: S. Strübbe, Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy. Universitätsbibliothek Paderborn, 2023. mla: Strübbe, Sven. Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy. Universitätsbibliothek Paderborn, 2023, doi:10.17619/UNIPB/1-1752. short: S. Strübbe, Investigations of Ni-Based Methanation Catalysts under Dynamic Conditions via Hard X-Ray Spectroscopy, Universitätsbibliothek Paderborn, 2023. date_created: 2024-04-11T14:00:57Z date_updated: 2024-04-11T14:05:40Z ddc: - '540' department: - _id: '306' doi: 10.17619/UNIPB/1-1752 language: - iso: eng page: '198' publication_status: published publisher: Universitätsbibliothek Paderborn status: public title: Investigations of Ni-based methanation catalysts under dynamic conditions via hard X-ray spectroscopy type: dissertation user_id: '76968' year: '2023' ... --- _id: '52344' abstract: - lang: eng text: Macrocyclization reactions are still challenging due to competing oligomerization, which requires the use of small substrate concentrations. Here, the cationic tungsten imido and tungsten oxo alkylidene N-heterocyclic carbene complexes [[W(N-2,6-Cl2-C6H3)(CHCMe2Ph(OC6F5)(pivalonitrile)(IMes)+ B(ArF)4−] (W1) and [W(O)(CHCMe2Ph(OCMe(CF3)2)(IMes)(CH3CN)+ B(ArF)4−] (W2) (IMes=1,3-dimesitylimidazol-2-ylidene; B(ArF)4−=tetrakis(3,5-bis(trifluoromethyl)phenyl borate) have been immobilized inside the pores of ordered mesoporous silica (OMS) with pore diameters of 3.3 and 6.8 nm, respectively, using a pore-selective immobilization protocol. X-ray absorption spectroscopy of W1@OMS showed that even though the catalyst structure is contracted due to confinement by the mesopores, both the oxidation state and structure of the catalyst stayed intact upon immobilization. Catalytic testing with four differently sized α,ω-dienes revealed a dramatically increased macrocyclization (MC) and Z-selectivity of the supported catalysts compared to the homogenous progenitors, allowing high substrate concentrations of 25 mM. With the supported complexes, a maximum increase in MC-selectivity from 27 to 81 % and in Z-selectivity from 17 to 34 % was achieved. In general, smaller mesopores exhibited a stronger confinement effect. A comparison of the two supported tungsten-based catalysts showed that W1@OMS possesses a higher MC-selectivity, while W2@OMS exhibits a higher Z-selectivity which can be rationalized by the structures of the catalysts. article_type: original author: - first_name: Felix full_name: Ziegler, Felix last_name: Ziegler - first_name: Johanna R. full_name: Bruckner, Johanna R. last_name: Bruckner - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Patrick full_name: Probst, Patrick last_name: Probst - first_name: Boshra full_name: Atwi, Boshra last_name: Atwi - first_name: Michael R. full_name: Buchmeiser, Michael R. last_name: Buchmeiser citation: ama: Ziegler F, Bruckner JR, Nowakowski M, et al. Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem. 2023;15(21). doi:10.1002/cctc.202300871 apa: Ziegler, F., Bruckner, J. R., Nowakowski, M., Bauer, M., Probst, P., Atwi, B., & Buchmeiser, M. R. (2023). Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes. ChemCatChem, 15(21). https://doi.org/10.1002/cctc.202300871 bibtex: '@article{Ziegler_Bruckner_Nowakowski_Bauer_Probst_Atwi_Buchmeiser_2023, title={Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes}, volume={15}, DOI={10.1002/cctc.202300871}, number={21}, journal={ChemCatChem}, publisher={Wiley}, author={Ziegler, Felix and Bruckner, Johanna R. and Nowakowski, Michał and Bauer, Matthias and Probst, Patrick and Atwi, Boshra and Buchmeiser, Michael R.}, year={2023} }' chicago: Ziegler, Felix, Johanna R. Bruckner, Michał Nowakowski, Matthias Bauer, Patrick Probst, Boshra Atwi, and Michael R. Buchmeiser. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem 15, no. 21 (2023). https://doi.org/10.1002/cctc.202300871. ieee: 'F. Ziegler et al., “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes,” ChemCatChem, vol. 15, no. 21, 2023, doi: 10.1002/cctc.202300871.' mla: Ziegler, Felix, et al. “Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes.” ChemCatChem, vol. 15, no. 21, Wiley, 2023, doi:10.1002/cctc.202300871. short: F. Ziegler, J.R. Bruckner, M. Nowakowski, M. Bauer, P. Probst, B. Atwi, M.R. Buchmeiser, ChemCatChem 15 (2023). date_created: 2024-03-07T09:44:33Z date_updated: 2024-05-07T11:41:51Z department: - _id: '306' doi: 10.1002/cctc.202300871 intvolume: ' 15' issue: '21' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Catalysis language: - iso: eng publication: ChemCatChem publication_identifier: issn: - 1867-3880 - 1867-3899 publication_status: published publisher: Wiley status: public title: Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes type: journal_article user_id: '48467' volume: 15 year: '2023' ... --- _id: '46481' abstract: - lang: eng text: AbstractAlthough iron is a dream candidate to substitute noble metals in photoactive complexes, realization of emissive and photoactive iron compounds is demanding due to the fast deactivation of their charge-transfer states. Emissive iron compounds are scarce and dual emission has not been observed before. Here we report the FeIII complex [Fe(ImP)2][PF6] (HImP = 1,1′-(1,3-phenylene)bis(3-methyl-1-imidazol-2-ylidene)), showing a Janus-type dual emission from ligand-to-metal charge transfer (LMCT)- and metal-to-ligand charge transfer (MLCT)-dominated states. This behaviour is achieved by a ligand design that combines four N-heterocyclic carbenes with two cyclometalating aryl units. The low-lying π* levels of the cyclometalating units lead to energetically accessible MLCT states that cannot evolve into LMCT states. With a lifetime of 4.6 ns, the strongly reducing and oxidizing MLCT-dominated state can initiate electron transfer reactions, which could constitute a basis for future applications of iron in photoredox catalysis. author: - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - first_name: Ayla full_name: Kruse, Ayla last_name: Kruse - first_name: Olga S. full_name: Bokareva, Olga S. last_name: Bokareva - first_name: Thomas full_name: Reuter, Thomas last_name: Reuter - first_name: Serhiy full_name: Demeshko, Serhiy last_name: Demeshko - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Miguel A. full_name: Argüello Cordero, Miguel A. last_name: Argüello Cordero - first_name: Athul full_name: Krishna, Athul last_name: Krishna - first_name: Stephan full_name: Hohloch, Stephan last_name: Hohloch - first_name: Franc full_name: Meyer, Franc last_name: Meyer - first_name: Katja full_name: Heinze, Katja last_name: Heinze - first_name: Oliver full_name: Kühn, Oliver last_name: Kühn - first_name: Stefan full_name: Lochbrunner, Stefan last_name: Lochbrunner - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Steube J, Kruse A, Bokareva OS, et al. Janus-type emission from a cyclometalated iron(iii) complex. Nature Chemistry. 2023;15(4):468-474. doi:10.1038/s41557-023-01137-w apa: Steube, J., Kruse, A., Bokareva, O. S., Reuter, T., Demeshko, S., Schoch, R., Argüello Cordero, M. A., Krishna, A., Hohloch, S., Meyer, F., Heinze, K., Kühn, O., Lochbrunner, S., & Bauer, M. (2023). Janus-type emission from a cyclometalated iron(iii) complex. Nature Chemistry, 15(4), 468–474. https://doi.org/10.1038/s41557-023-01137-w bibtex: '@article{Steube_Kruse_Bokareva_Reuter_Demeshko_Schoch_Argüello Cordero_Krishna_Hohloch_Meyer_et al._2023, title={Janus-type emission from a cyclometalated iron(iii) complex}, volume={15}, DOI={10.1038/s41557-023-01137-w}, number={4}, journal={Nature Chemistry}, publisher={Springer Science and Business Media LLC}, author={Steube, Jakob and Kruse, Ayla and Bokareva, Olga S. and Reuter, Thomas and Demeshko, Serhiy and Schoch, Roland and Argüello Cordero, Miguel A. and Krishna, Athul and Hohloch, Stephan and Meyer, Franc and et al.}, year={2023}, pages={468–474} }' chicago: 'Steube, Jakob, Ayla Kruse, Olga S. Bokareva, Thomas Reuter, Serhiy Demeshko, Roland Schoch, Miguel A. Argüello Cordero, et al. “Janus-Type Emission from a Cyclometalated Iron(Iii) Complex.” Nature Chemistry 15, no. 4 (2023): 468–74. https://doi.org/10.1038/s41557-023-01137-w.' ieee: 'J. Steube et al., “Janus-type emission from a cyclometalated iron(iii) complex,” Nature Chemistry, vol. 15, no. 4, pp. 468–474, 2023, doi: 10.1038/s41557-023-01137-w.' mla: Steube, Jakob, et al. “Janus-Type Emission from a Cyclometalated Iron(Iii) Complex.” Nature Chemistry, vol. 15, no. 4, Springer Science and Business Media LLC, 2023, pp. 468–74, doi:10.1038/s41557-023-01137-w. short: J. Steube, A. Kruse, O.S. Bokareva, T. Reuter, S. Demeshko, R. Schoch, M.A. Argüello Cordero, A. Krishna, S. Hohloch, F. Meyer, K. Heinze, O. Kühn, S. Lochbrunner, M. Bauer, Nature Chemistry 15 (2023) 468–474. date_created: 2023-08-11T19:57:32Z date_updated: 2024-09-05T11:44:07Z department: - _id: '306' doi: 10.1038/s41557-023-01137-w intvolume: ' 15' issue: '4' keyword: - General Chemical Engineering - General Chemistry language: - iso: eng page: 468-474 publication: Nature Chemistry publication_identifier: issn: - 1755-4330 - 1755-4349 publication_status: published publisher: Springer Science and Business Media LLC status: public title: Janus-type emission from a cyclometalated iron(iii) complex type: journal_article user_id: '48467' volume: 15 year: '2023' ... --- _id: '40981' abstract: - lang: eng text: Room temperature sodium-sulfur (RT Na-S) batteries are considered potential candidates for stationary power storage applications due to their low cost, broad active material availability and low toxicity. Challenges, such as high volume expansion of the S-cathode upon discharge, low electronic conductivity of S as active material and herewith limited rate capability as well as the shuttling of polysulfides (PSs) as intermediates often impede the cycle stability and practical application of Na-S batteries. Sulfurized poly(acrylonitrile) (SPAN) inherently inhibits the shuttling of PSs and shows compatibility with carbonate-based electrolytes, however, its exact redox mechanism remained unclear to date. Herein, we implement a commercially available and simple electrolyte into the Na-SPAN cell chemistry and demonstrate its high rate and cycle stability. Through the application of in situ techniques utilizing electronic impedance spectroscopy (EIS) and X-ray absorption spectroscopy (XAS) at different depths of charge and discharge, an insight into SPAN’s redox chemistry is obtained. article_number: '010526' author: - first_name: Julian full_name: Kappler, Julian last_name: Kappler - first_name: Güldeniz full_name: Tonbul, Güldeniz id: '89054' last_name: Tonbul orcid: 0000-0002-0999-9995 - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Saravanakumar full_name: Murugan, Saravanakumar last_name: Murugan - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Pia Lena full_name: Lange, Pia Lena last_name: Lange - first_name: Sina Vanessa full_name: Klostermann, Sina Vanessa last_name: Klostermann - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Thomas full_name: Schleid, Thomas last_name: Schleid - first_name: Johannes full_name: Kästner, Johannes last_name: Kästner - first_name: Michael Rudolf full_name: Buchmeiser, Michael Rudolf last_name: Buchmeiser citation: ama: Kappler J, Tonbul G, Schoch R, et al. Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries. Journal of The Electrochemical Society. 2023;170(1). doi:10.1149/1945-7111/acb2fa apa: Kappler, J., Tonbul, G., Schoch, R., Murugan, S., Nowakowski, M., Lange, P. L., Klostermann, S. V., Bauer, M., Schleid, T., Kästner, J., & Buchmeiser, M. R. (2023). Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries. Journal of The Electrochemical Society, 170(1), Article 010526. https://doi.org/10.1149/1945-7111/acb2fa bibtex: '@article{Kappler_Tonbul_Schoch_Murugan_Nowakowski_Lange_Klostermann_Bauer_Schleid_Kästner_et al._2023, title={Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries}, volume={170}, DOI={10.1149/1945-7111/acb2fa}, number={1010526}, journal={Journal of The Electrochemical Society}, publisher={The Electrochemical Society}, author={Kappler, Julian and Tonbul, Güldeniz and Schoch, Roland and Murugan, Saravanakumar and Nowakowski, Michał and Lange, Pia Lena and Klostermann, Sina Vanessa and Bauer, Matthias and Schleid, Thomas and Kästner, Johannes and et al.}, year={2023} }' chicago: Kappler, Julian, Güldeniz Tonbul, Roland Schoch, Saravanakumar Murugan, Michał Nowakowski, Pia Lena Lange, Sina Vanessa Klostermann, et al. “Understanding the Redox Mechanism of Sulfurized Poly(Acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries.” Journal of The Electrochemical Society 170, no. 1 (2023). https://doi.org/10.1149/1945-7111/acb2fa. ieee: 'J. Kappler et al., “Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries,” Journal of The Electrochemical Society, vol. 170, no. 1, Art. no. 010526, 2023, doi: 10.1149/1945-7111/acb2fa.' mla: Kappler, Julian, et al. “Understanding the Redox Mechanism of Sulfurized Poly(Acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries.” Journal of The Electrochemical Society, vol. 170, no. 1, 010526, The Electrochemical Society, 2023, doi:10.1149/1945-7111/acb2fa. short: J. Kappler, G. Tonbul, R. Schoch, S. Murugan, M. Nowakowski, P.L. Lange, S.V. Klostermann, M. Bauer, T. Schleid, J. Kästner, M.R. Buchmeiser, Journal of The Electrochemical Society 170 (2023). date_created: 2023-01-30T16:08:15Z date_updated: 2023-05-03T08:27:13Z department: - _id: '35' - _id: '306' doi: 10.1149/1945-7111/acb2fa intvolume: ' 170' issue: '1' keyword: - Materials Chemistry - Electrochemistry - Surfaces - Coatings and Films - Condensed Matter Physics - Renewable Energy - Sustainability and the Environment - Electronic - Optical and Magnetic Materials language: - iso: eng publication: Journal of The Electrochemical Society publication_identifier: issn: - 0013-4651 - 1945-7111 publication_status: published publisher: The Electrochemical Society status: public title: Understanding the Redox Mechanism of Sulfurized Poly(acrylonitrile) as Highly Rate and Cycle Stable Cathode Material for Sodium-Sulfur Batteries type: journal_article user_id: '89054' volume: 170 year: '2023' ... --- _id: '44380' author: - first_name: Güldeniz full_name: Tonbul, Güldeniz id: '89054' last_name: Tonbul orcid: 0000-0002-0999-9995 - first_name: 'Julian ' full_name: 'Kappler, Julian ' last_name: Kappler - first_name: 'Saravanakumar ' full_name: 'Murugan, Saravanakumar ' last_name: Murugan - first_name: 'Roland ' full_name: 'Schoch, Roland ' last_name: Schoch - first_name: 'Michal ' full_name: 'Nowakowski, Michal ' last_name: Nowakowski - first_name: Pia full_name: Lange, Pia last_name: Lange - first_name: 'Matthias ' full_name: 'Bauer, Matthias ' last_name: Bauer - first_name: Michael R. full_name: Buchmeiser, Michael R. last_name: Buchmeiser citation: ama: 'Tonbul G, Kappler J, Murugan S, et al. Characterization of Na-S Battery System Using X-ray Absorption Spectroscopy. In: ; 2023.' apa: Tonbul, G., Kappler, J., Murugan, S., Schoch, R., Nowakowski, M., Lange, P., Bauer, M., & Buchmeiser, M. R. (2023). Characterization of Na-S Battery System Using X-ray Absorption Spectroscopy. Advanced Battery Power – Kraftwerk Batterie 2023, Aachen. bibtex: '@inproceedings{Tonbul_Kappler_Murugan_Schoch_Nowakowski_Lange_Bauer_Buchmeiser_2023, place={Aachen}, title={Characterization of Na-S Battery System Using X-ray Absorption Spectroscopy}, author={Tonbul, Güldeniz and Kappler, Julian and Murugan, Saravanakumar and Schoch, Roland and Nowakowski, Michal and Lange, Pia and Bauer, Matthias and Buchmeiser, Michael R.}, year={2023} }' chicago: Tonbul, Güldeniz, Julian Kappler, Saravanakumar Murugan, Roland Schoch, Michal Nowakowski, Pia Lange, Matthias Bauer, and Michael R. Buchmeiser. “Characterization of Na-S Battery System Using X-Ray Absorption Spectroscopy.” Aachen, 2023. ieee: G. Tonbul et al., “Characterization of Na-S Battery System Using X-ray Absorption Spectroscopy,” presented at the Advanced Battery Power – Kraftwerk Batterie 2023, Aachen, 2023. mla: Tonbul, Güldeniz, et al. Characterization of Na-S Battery System Using X-Ray Absorption Spectroscopy. 2023. short: 'G. Tonbul, J. Kappler, S. Murugan, R. Schoch, M. Nowakowski, P. Lange, M. Bauer, M.R. Buchmeiser, in: Aachen, 2023.' conference: end_date: 2023-04-28 location: Aachen name: Advanced Battery Power – Kraftwerk Batterie 2023 start_date: 2023-04-27 date_created: 2023-05-03T08:31:08Z date_updated: 2023-05-03T08:59:18Z department: - _id: '306' language: - iso: eng place: Aachen status: public title: Characterization of Na-S Battery System Using X-ray Absorption Spectroscopy type: conference_abstract user_id: '89054' year: '2023' ... --- _id: '40982' abstract: - lang: eng text: Effective photoinduced charge transfer makes molecular bimetallic assemblies attractive for applications as active light induced proton reduction systems. For a more sustainable future, development of competitive base metal dyads is mandatory. However, the electron transfer mechanisms from the photosensitizer to the proton reduction catalyst in base metal dyads remain so far unexplored. We study a Fe-Co dyad that exhibits photocatalytic H2 production activity using femtosecond X-ray emission spectroscopy, complemented by ultrafast optical spectroscopy and theoretical time-dependent DFT calculations, to understand the electronic and structural dynamics after photoexcitation and during the subsequent charge transfer process from the FeII photosensitizer to the cobaloxime catalyst. Using this novel approach, the simultaneous measurement of the transient Kalpha X-ray emission at the iron and cobalt K-edges in a two-colour experiment is enabled making it possible to correlate the excited state dynamics to the electron transfer processes. The methodology, therefore, provides a clear and direct spectroscopic evidence of the Fe->Co electron transfer responsible for the proton reduction activity. author: - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Marina full_name: Huber-Gedert, Marina id: '38352' last_name: Huber-Gedert - first_name: Hossam full_name: Elgabarty, Hossam id: '60250' last_name: Elgabarty orcid: 0000-0002-4945-1481 - first_name: Jacek full_name: Kubicki, Jacek last_name: Kubicki - first_name: Ahmet full_name: Kertem, Ahmet last_name: Kertem - first_name: Natalia full_name: Lindner, Natalia last_name: Lindner - first_name: Dimitry full_name: Khakhulin, Dimitry last_name: Khakhulin - first_name: Frederico Alves full_name: Lima, Frederico Alves last_name: Lima - first_name: Tae-Kyu full_name: Choi, Tae-Kyu last_name: Choi - first_name: Mykola full_name: Biednov, Mykola last_name: Biednov - first_name: Natalia full_name: Piergies, Natalia last_name: Piergies - first_name: Peter full_name: Zalden, Peter last_name: Zalden - first_name: Katerina full_name: Kubicek, Katerina last_name: Kubicek - first_name: Angel full_name: Rodriguez-Fernandez, Angel last_name: Rodriguez-Fernandez - first_name: Mohammad Alaraby full_name: Salem, Mohammad Alaraby last_name: Salem - first_name: Thomas full_name: Kühne, Thomas id: '49079' last_name: Kühne - first_name: Wojciech full_name: Gawelda, Wojciech last_name: Gawelda - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Nowakowski M, Huber-Gedert M, Elgabarty H, et al. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. arxiv. Published online 2023. apa: Nowakowski, M., Huber-Gedert, M., Elgabarty, H., Kubicki, J., Kertem, A., Lindner, N., Khakhulin, D., Lima, F. A., Choi, T.-K., Biednov, M., Piergies, N., Zalden, P., Kubicek, K., Rodriguez-Fernandez, A., Salem, M. A., Kühne, T., Gawelda, W., & Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. In arxiv. bibtex: '@article{Nowakowski_Huber-Gedert_Elgabarty_Kubicki_Kertem_Lindner_Khakhulin_Lima_Choi_Biednov_et al._2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, journal={arxiv}, author={Nowakowski, Michał and Huber-Gedert, Marina and Elgabarty, Hossam and Kubicki, Jacek and Kertem, Ahmet and Lindner, Natalia and Khakhulin, Dimitry and Lima, Frederico Alves and Choi, Tae-Kyu and Biednov, Mykola and et al.}, year={2023} }' chicago: Nowakowski, Michał, Marina Huber-Gedert, Hossam Elgabarty, Jacek Kubicki, Ahmet Kertem, Natalia Lindner, Dimitry Khakhulin, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023. ieee: M. Nowakowski et al., “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” arxiv. 2023. mla: Nowakowski, Michał, et al. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Arxiv, 2023. short: M. Nowakowski, M. Huber-Gedert, H. Elgabarty, J. Kubicki, A. Kertem, N. Lindner, D. Khakhulin, F.A. Lima, T.-K. Choi, M. Biednov, N. Piergies, P. Zalden, K. Kubicek, A. Rodriguez-Fernandez, M.A. Salem, T. Kühne, W. Gawelda, M. Bauer, Arxiv (2023). date_created: 2023-01-30T16:08:46Z date_updated: 2023-08-09T08:58:46Z department: - _id: '35' - _id: '306' language: - iso: eng publication: arxiv status: public title: Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad type: preprint user_id: '48467' year: '2023' ... --- _id: '52343' abstract: - lang: eng text: Improved enantioselectivity in the 1,2-addition was observed for chiral Rh norbornadiene catalysts immobilized on ordered mesoporous silica with small pores. Confinement effects were rationalized by experimental and computational studies. article_type: original author: - first_name: Manuel full_name: Kirchhof, Manuel last_name: Kirchhof - first_name: Katrin full_name: Gugeler, Katrin last_name: Gugeler - first_name: Ann-Katrin full_name: Beurer, Ann-Katrin last_name: Beurer - first_name: Felix Richard full_name: Fischer, Felix Richard last_name: Fischer - first_name: Derman full_name: Batman, Derman last_name: Batman - first_name: Soeren M. full_name: Bauch, Soeren M. last_name: Bauch - first_name: Sofia full_name: Kolin, Sofia last_name: Kolin - first_name: Elliot full_name: Nicholas, Elliot last_name: Nicholas - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Charlotte full_name: Vogler, Charlotte last_name: Vogler - first_name: Shravan R. full_name: Kousik, Shravan R. last_name: Kousik - first_name: Anna full_name: Zens, Anna last_name: Zens - first_name: Bernd full_name: Plietker, Bernd last_name: Plietker - first_name: Petia full_name: Atanasova, Petia last_name: Atanasova - first_name: Stefan full_name: Naumann, Stefan last_name: Naumann - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Johanna R. full_name: Bruckner, Johanna R. last_name: Bruckner - first_name: Yvonne full_name: Traa, Yvonne last_name: Traa - first_name: Johannes full_name: Kästner, Johannes last_name: Kästner - first_name: Sabine full_name: Laschat, Sabine last_name: Laschat citation: ama: 'Kirchhof M, Gugeler K, Beurer A-K, et al. Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catalysis Science Technology. 2023;13(12):3709-3724. doi:10.1039/d3cy00381g' apa: 'Kirchhof, M., Gugeler, K., Beurer, A.-K., Fischer, F. R., Batman, D., Bauch, S. M., Kolin, S., Nicholas, E., Schoch, R., Vogler, C., Kousik, S. R., Zens, A., Plietker, B., Atanasova, P., Naumann, S., Bauer, M., Bruckner, J. R., Traa, Y., Kästner, J., & Laschat, S. (2023). Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis. Catalysis Science Technology, 13(12), 3709–3724. https://doi.org/10.1039/d3cy00381g' bibtex: '@article{Kirchhof_Gugeler_Beurer_Fischer_Batman_Bauch_Kolin_Nicholas_Schoch_Vogler_et al._2023, title={Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis}, volume={13}, DOI={10.1039/d3cy00381g}, number={12}, journal={Catalysis Science Technology}, publisher={Royal Society of Chemistry (RSC)}, author={Kirchhof, Manuel and Gugeler, Katrin and Beurer, Ann-Katrin and Fischer, Felix Richard and Batman, Derman and Bauch, Soeren M. and Kolin, Sofia and Nicholas, Elliot and Schoch, Roland and Vogler, Charlotte and et al.}, year={2023}, pages={3709–3724} }' chicago: 'Kirchhof, Manuel, Katrin Gugeler, Ann-Katrin Beurer, Felix Richard Fischer, Derman Batman, Soeren M. Bauch, Sofia Kolin, et al. “Tethering Chiral Rh Diene Complexes inside Mesoporous Solids: Experimental and Theoretical Study of Substituent, Pore and Linker Effects on Asymmetric Catalysis.” Catalysis Science Technology 13, no. 12 (2023): 3709–24. https://doi.org/10.1039/d3cy00381g.' ieee: 'M. Kirchhof et al., “Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis,” Catalysis Science Technology, vol. 13, no. 12, pp. 3709–3724, 2023, doi: 10.1039/d3cy00381g.' mla: 'Kirchhof, Manuel, et al. “Tethering Chiral Rh Diene Complexes inside Mesoporous Solids: Experimental and Theoretical Study of Substituent, Pore and Linker Effects on Asymmetric Catalysis.” Catalysis Science Technology, vol. 13, no. 12, Royal Society of Chemistry (RSC), 2023, pp. 3709–24, doi:10.1039/d3cy00381g.' short: M. Kirchhof, K. Gugeler, A.-K. Beurer, F.R. Fischer, D. Batman, S.M. Bauch, S. Kolin, E. Nicholas, R. Schoch, C. Vogler, S.R. Kousik, A. Zens, B. Plietker, P. Atanasova, S. Naumann, M. Bauer, J.R. Bruckner, Y. Traa, J. Kästner, S. Laschat, Catalysis Science Technology 13 (2023) 3709–3724. date_created: 2024-03-07T09:12:06Z date_updated: 2025-06-16T09:00:17Z department: - _id: '306' doi: 10.1039/d3cy00381g intvolume: ' 13' issue: '12' keyword: - Catalysis language: - iso: eng page: 3709-3724 publication: Catalysis Science Technology publication_identifier: issn: - 2044-4753 - 2044-4761 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: 'Tethering chiral Rh diene complexes inside mesoporous solids: experimental and theoretical study of substituent, pore and linker effects on asymmetric catalysis' type: journal_article user_id: '48467' volume: 13 year: '2023' ... --- _id: '49608' abstract: - lang: eng text: The effects of backbone amine functionalization in three new homoleptic C^N^C type ruthenium(II) complexes bearing a tridentate bis‐imidazole‐2‐ylidene pyridine ligand framework are characterized and studied by single crystal diffraction, electrochemistry, optical spectroscopy and transient absorption spectroscopy in combination with ab initio DFT calculations. Functionalization by dimethylamine groups in 4‐position of the pyridine backbone significantly influences the properties of the complexes as revealed by comparison with the unfunctionalized references. As a result of the amine functionalization, a higher molar absorption coefficient of the MLCT bands, a decreased photoluminescence quantum yield at room temperature together with a shortened excited state lifetime but an improved photostability is observed. Introduction of electron donating and withdrawing groups at the NHC unit modifies the electronic and optical properties, such as the oxidation potential, absorption and emission properties, and the lifetimes of the excited states. author: - first_name: Lorena full_name: Fritsch, Lorena id: '44418' last_name: Fritsch - first_name: Yannik full_name: Vukadinovic, Yannik last_name: Vukadinovic - first_name: Moritz full_name: Lang, Moritz last_name: Lang - first_name: Robert full_name: Naumann, Robert last_name: Naumann - first_name: Maria-Sophie full_name: Bertrams, Maria-Sophie last_name: Bertrams - first_name: Ayla full_name: Kruse, Ayla last_name: Kruse - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Patrick full_name: Müller, Patrick id: '54037' last_name: Müller orcid: 0000-0003-1103-4073 - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Philipp full_name: Dierks, Philipp last_name: Dierks - first_name: Stefan full_name: Lochbrunner, Stefan last_name: Lochbrunner - first_name: Christoph full_name: Kerzig, Christoph last_name: Kerzig - first_name: Katja full_name: Heinze, Katja last_name: Heinze - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Fritsch L, Vukadinovic Y, Lang M, et al. Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐Ru(II) complexes. ChemPhotoChem. Published online 2023. doi:10.1002/cptc.202300281 apa: Fritsch, L., Vukadinovic, Y., Lang, M., Naumann, R., Bertrams, M.-S., Kruse, A., Schoch, R., Müller, P., Neuba, A., Dierks, P., Lochbrunner, S., Kerzig, C., Heinze, K., & Bauer, M. (2023). Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐Ru(II) complexes. ChemPhotoChem. https://doi.org/10.1002/cptc.202300281 bibtex: '@article{Fritsch_Vukadinovic_Lang_Naumann_Bertrams_Kruse_Schoch_Müller_Neuba_Dierks_et al._2023, title={Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐Ru(II) complexes}, DOI={10.1002/cptc.202300281}, journal={ChemPhotoChem}, publisher={Wiley}, author={Fritsch, Lorena and Vukadinovic, Yannik and Lang, Moritz and Naumann, Robert and Bertrams, Maria-Sophie and Kruse, Ayla and Schoch, Roland and Müller, Patrick and Neuba, Adam and Dierks, Philipp and et al.}, year={2023} }' chicago: Fritsch, Lorena, Yannik Vukadinovic, Moritz Lang, Robert Naumann, Maria-Sophie Bertrams, Ayla Kruse, Roland Schoch, et al. “Chemical and Photophysical Properties of Amine Functionalized Bis‐NHC‐pyridine‐Ru(II) Complexes.” ChemPhotoChem, 2023. https://doi.org/10.1002/cptc.202300281. ieee: 'L. Fritsch et al., “Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐Ru(II) complexes,” ChemPhotoChem, 2023, doi: 10.1002/cptc.202300281.' mla: Fritsch, Lorena, et al. “Chemical and Photophysical Properties of Amine Functionalized Bis‐NHC‐pyridine‐Ru(II) Complexes.” ChemPhotoChem, Wiley, 2023, doi:10.1002/cptc.202300281. short: L. Fritsch, Y. Vukadinovic, M. Lang, R. Naumann, M.-S. Bertrams, A. Kruse, R. Schoch, P. Müller, A. Neuba, P. Dierks, S. Lochbrunner, C. Kerzig, K. Heinze, M. Bauer, ChemPhotoChem (2023). date_created: 2023-12-13T15:09:09Z date_updated: 2025-08-15T13:00:34Z department: - _id: '306' doi: 10.1002/cptc.202300281 keyword: - Photo language: - iso: eng publication: ChemPhotoChem publication_identifier: issn: - 2367-0932 - 2367-0932 publication_status: published publisher: Wiley status: public title: Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐Ru(II) complexes type: journal_article user_id: '48467' year: '2023' ... --- _id: '40986' abstract: - lang: eng text: Currently, chemistry and physics are strongly dependent on the concept of the oxidation state. While the formal oxidation state is easily evaluated, the real physical oxidation state value is often difficult to determine and significantly varies from the formal values. Determination of the ionization threshold in X-ray absorption spectroscopy (XANES) relies on the absorption edge position and sometimes poses limitations, mainly due to the edge resonances. Moreover, the lower energy states can be probed only within x-soft or XUV photons providing only surface state information of probed materials. Here, we employ high energy resolution off-resonant spectroscopy to determine both 1s and 3p binding energies of Fe-based materials and therefore correlate to their physical oxidation state. The results are compared to the ones obtained with classical X-ray absorption, X-ray emission, and photoelectron spectroscopies. The observed differences in binding energies are discussed in a frame of initial and final state interactions with the atom's electronic configurations. The presented methodology is discussed towards potential use to single-shot experiments and application at X-ray free-electron lasers. Alternatively, core level X-ray emission spectroscopy can be used, but the emission line positions are strongly affected by spin-orbit interaction. However, due to the energy transfer from the photon to the excited core electron, the same information as in XANES is probed in high energy resolution off-resonant spectroscopy (HEROS). Based on the Kramers–Heisenberg theory, we propose a new approach for ionization threshold determination which is free of the limitations encountered in XANES-based determination of the core state energy. Namely, the value of core state energy can be determined analytically using a few HEROS spectra recorded with significantly higher spectral resolution. This approach provides a basis for the universal physical oxidation state determination method. author: - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - first_name: Aleksandr full_name: Kalinko, Aleksandr last_name: Kalinko - first_name: Jakub full_name: Szlachetko, Jakub last_name: Szlachetko - first_name: Rafał full_name: Fanselow, Rafał last_name: Fanselow - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Nowakowski M, Kalinko A, Szlachetko J, Fanselow R, Bauer M. High resolution off resonant spectroscopy as a probe of the oxidation state. Journal of Analytical Atomic Spectrometry. 2022;37(11):2383-2391. doi:10.1039/d2ja00232a apa: Nowakowski, M., Kalinko, A., Szlachetko, J., Fanselow, R., & Bauer, M. (2022). High resolution off resonant spectroscopy as a probe of the oxidation state. Journal of Analytical Atomic Spectrometry, 37(11), 2383–2391. https://doi.org/10.1039/d2ja00232a bibtex: '@article{Nowakowski_Kalinko_Szlachetko_Fanselow_Bauer_2022, title={High resolution off resonant spectroscopy as a probe of the oxidation state}, volume={37}, DOI={10.1039/d2ja00232a}, number={11}, journal={Journal of Analytical Atomic Spectrometry}, publisher={Royal Society of Chemistry (RSC)}, author={Nowakowski, Michał and Kalinko, Aleksandr and Szlachetko, Jakub and Fanselow, Rafał and Bauer, Matthias}, year={2022}, pages={2383–2391} }' chicago: 'Nowakowski, Michał, Aleksandr Kalinko, Jakub Szlachetko, Rafał Fanselow, and Matthias Bauer. “High Resolution off Resonant Spectroscopy as a Probe of the Oxidation State.” Journal of Analytical Atomic Spectrometry 37, no. 11 (2022): 2383–91. https://doi.org/10.1039/d2ja00232a.' ieee: 'M. Nowakowski, A. Kalinko, J. Szlachetko, R. Fanselow, and M. Bauer, “High resolution off resonant spectroscopy as a probe of the oxidation state,” Journal of Analytical Atomic Spectrometry, vol. 37, no. 11, pp. 2383–2391, 2022, doi: 10.1039/d2ja00232a.' mla: Nowakowski, Michał, et al. “High Resolution off Resonant Spectroscopy as a Probe of the Oxidation State.” Journal of Analytical Atomic Spectrometry, vol. 37, no. 11, Royal Society of Chemistry (RSC), 2022, pp. 2383–91, doi:10.1039/d2ja00232a. short: M. Nowakowski, A. Kalinko, J. Szlachetko, R. Fanselow, M. Bauer, Journal of Analytical Atomic Spectrometry 37 (2022) 2383–2391. date_created: 2023-01-30T16:24:06Z date_updated: 2024-05-07T11:43:54Z department: - _id: '35' - _id: '306' doi: 10.1039/d2ja00232a intvolume: ' 37' issue: '11' keyword: - Spectroscopy - Analytical Chemistry language: - iso: eng page: 2383-2391 publication: Journal of Analytical Atomic Spectrometry publication_identifier: issn: - 0267-9477 - 1364-5544 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: High resolution off resonant spectroscopy as a probe of the oxidation state type: journal_article user_id: '48467' volume: 37 year: '2022' ... --- _id: '40988' abstract: - lang: eng text: Increasing the metal-to-ligand charge transfer (MLCT) excited state lifetime of polypyridine iron(II) complexes can be achieved by lowering the ligand's π* orbital energy and by increasing the ligand field splitting. In the homo- and heteroleptic complexes [Fe(cpmp)2]2+ (12+) and [Fe(cpmp)(ddpd)]2+ (22+) with the tridentate ligands 6,2’’-carboxypyridyl-2,2’-methylamine-pyridyl-pyridine (cpmp) and N,N’-dimethyl-N,N’-di-pyridin-2-ylpyridine-2,6-diamine (ddpd) two or one dipyridyl ketone moieties provide low energy π* acceptor orbitals. A good metal-ligand orbital overlap to increase the ligand field splitting is achieved by optimizing the octahedricity through CO and NMe units between the coordinating pyridines which enable the formation of six-membered chelate rings. The push-pull ligand cpmp provides intra-ligand and ligand-to-ligand charge transfer (ILCT, LL'CT) excited states in addition to MLCT excited states. Ground and excited state properties of 12+ and 22+ were accessed by X-ray diffraction analyses, resonance Raman spectroscopy, (spectro)electrochemistry, EPR spectroscopy, X-ray emission spectroscopy, static and time-resolved IR and UV/Vis/NIR absorption spectroscopy as well as quantum chemical calculations. author: - first_name: Sebastian full_name: Weber, Sebastian last_name: Weber - first_name: Ronny T. full_name: Zimmermann, Ronny T. last_name: Zimmermann - first_name: Jens full_name: Bremer, Jens last_name: Bremer - first_name: Ken L. full_name: Abel, Ken L. last_name: Abel - first_name: David full_name: Poppitz, David last_name: Poppitz - first_name: Nils full_name: Prinz, Nils last_name: Prinz - first_name: Jan full_name: Ilsemann, Jan last_name: Ilsemann - first_name: Sven full_name: Wendholt, Sven last_name: Wendholt - first_name: Qingxin full_name: Yang, Qingxin last_name: Yang - first_name: Reihaneh full_name: Pashminehazar, Reihaneh last_name: Pashminehazar - first_name: Federico full_name: Monaco, Federico last_name: Monaco - first_name: Peter full_name: Cloetens, Peter last_name: Cloetens - first_name: Xiaohui full_name: Huang, Xiaohui last_name: Huang - first_name: Christian full_name: Kübel, Christian last_name: Kübel - first_name: Evgenii full_name: Kondratenko, Evgenii last_name: Kondratenko - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Marcus full_name: Bäumer, Marcus last_name: Bäumer - first_name: Mirijam full_name: Zobel, Mirijam last_name: Zobel - first_name: Roger full_name: Gläser, Roger last_name: Gläser - first_name: Kai full_name: Sundmacher, Kai last_name: Sundmacher - first_name: Thomas L. full_name: Sheppard, Thomas L. last_name: Sheppard citation: ama: 'Weber S, Zimmermann RT, Bremer J, et al. Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation. ChemCatChem. 2022;14(8). doi:10.1002/cctc.202101878' apa: 'Weber, S., Zimmermann, R. T., Bremer, J., Abel, K. L., Poppitz, D., Prinz, N., Ilsemann, J., Wendholt, S., Yang, Q., Pashminehazar, R., Monaco, F., Cloetens, P., Huang, X., Kübel, C., Kondratenko, E., Bauer, M., Bäumer, M., Zobel, M., Gläser, R., … Sheppard, T. L. (2022). Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation. ChemCatChem, 14(8). https://doi.org/10.1002/cctc.202101878' bibtex: '@article{Weber_Zimmermann_Bremer_Abel_Poppitz_Prinz_Ilsemann_Wendholt_Yang_Pashminehazar_et al._2022, title={Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation}, volume={14}, DOI={10.1002/cctc.202101878}, number={8}, journal={ChemCatChem}, publisher={Wiley}, author={Weber, Sebastian and Zimmermann, Ronny T. and Bremer, Jens and Abel, Ken L. and Poppitz, David and Prinz, Nils and Ilsemann, Jan and Wendholt, Sven and Yang, Qingxin and Pashminehazar, Reihaneh and et al.}, year={2022} }' chicago: 'Weber, Sebastian, Ronny T. Zimmermann, Jens Bremer, Ken L. Abel, David Poppitz, Nils Prinz, Jan Ilsemann, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation.” ChemCatChem 14, no. 8 (2022). https://doi.org/10.1002/cctc.202101878.' ieee: 'S. Weber et al., “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation,” ChemCatChem, vol. 14, no. 8, 2022, doi: 10.1002/cctc.202101878.' mla: 'Weber, Sebastian, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation.” ChemCatChem, vol. 14, no. 8, Wiley, 2022, doi:10.1002/cctc.202101878.' short: S. Weber, R.T. Zimmermann, J. Bremer, K.L. Abel, D. Poppitz, N. Prinz, J. Ilsemann, S. Wendholt, Q. Yang, R. Pashminehazar, F. Monaco, P. Cloetens, X. Huang, C. Kübel, E. Kondratenko, M. Bauer, M. Bäumer, M. Zobel, R. Gläser, K. Sundmacher, T.L. Sheppard, ChemCatChem 14 (2022). date_created: 2023-01-30T16:25:02Z date_updated: 2024-05-08T13:03:51Z department: - _id: '35' - _id: '306' doi: 10.1002/cctc.202101878 intvolume: ' 14' issue: '8' keyword: - Inorganic Chemistry - Organic Chemistry - Physical and Theoretical Chemistry - Catalysis language: - iso: eng publication: ChemCatChem publication_identifier: issn: - 1867-3880 - 1867-3899 publication_status: published publisher: Wiley status: public title: 'Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al2O3 Reference Catalyst for CO2 Methanation' type: journal_article user_id: '48467' volume: 14 year: '2022' ...