--- _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. Published online 2024. 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. 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}, 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, 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, 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, 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: 2024-03-07T10:02:55Z department: - _id: '306' doi: 10.1039/d4ta00704b keyword: - General Materials Science - Renewable Energy - Sustainability and the Environment - General Chemistry 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: '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: '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: '45480' abstract: - lang: eng text: For improved and rational design of catalysts, in-depth knowledge of their formation and structural evolution during synthesis is a key parameter. Thus, preparation of a Ni methanation catalyst derived from... author: - first_name: Nils full_name: Prinz, Nils last_name: Prinz - first_name: Sven full_name: Strübbe, Sven id: '76968' last_name: Strübbe - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Mirijam full_name: Zobel, Mirijam last_name: Zobel citation: ama: Prinz N, Strübbe S, Bauer M, Zobel M. Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering. New Journal of Chemistry. Published online 2023. doi:10.1039/d3nj00493g apa: Prinz, N., Strübbe, S., Bauer, M., & Zobel, M. (2023). Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering. New Journal of Chemistry. https://doi.org/10.1039/d3nj00493g bibtex: '@article{Prinz_Strübbe_Bauer_Zobel_2023, title={Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering}, DOI={10.1039/d3nj00493g}, journal={New Journal of Chemistry}, publisher={Royal Society of Chemistry (RSC)}, author={Prinz, Nils and Strübbe, Sven and Bauer, Matthias and Zobel, Mirijam}, year={2023} }' chicago: Prinz, Nils, Sven Strübbe, Matthias Bauer, and Mirijam Zobel. “Structural Transitions during Ni Nanoparticle Formation by Decomposition of a Ni-Containing Metal-Organic Framework Using in-Situ Total Scattering.” New Journal of Chemistry, 2023. https://doi.org/10.1039/d3nj00493g. ieee: 'N. Prinz, S. Strübbe, M. Bauer, and M. Zobel, “Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering,” New Journal of Chemistry, 2023, doi: 10.1039/d3nj00493g.' mla: Prinz, Nils, et al. “Structural Transitions during Ni Nanoparticle Formation by Decomposition of a Ni-Containing Metal-Organic Framework Using in-Situ Total Scattering.” New Journal of Chemistry, Royal Society of Chemistry (RSC), 2023, doi:10.1039/d3nj00493g. short: N. Prinz, S. Strübbe, M. Bauer, M. Zobel, New Journal of Chemistry (2023). date_created: 2023-06-06T07:33:35Z date_updated: 2023-09-04T13:31:41Z doi: 10.1039/d3nj00493g keyword: - Materials Chemistry - General Chemistry - Catalysis language: - iso: eng publication: New Journal of Chemistry publication_identifier: issn: - 1144-0546 - 1369-9261 publication_status: published publisher: Royal Society of Chemistry (RSC) status: public title: Structural transitions during Ni nanoparticle formation by decomposition of a Ni-containing metal-organic framework using in-situ total scattering type: journal_article user_id: '76968' year: '2023' ... --- _id: '48167' abstract: - lang: eng text: AbstractA new approach for the characterization of CO2 methanation catalysts prepared by thermal decomposition of a nickel MOF by hard X‐ray photon‐in/photon‐out spectroscopy in form of high energy resolution fluorescence detected X‐ray absorption near edge structure spectroscopy (HERFD‐XANES) and valence‐to‐core X‐ray emission (VtC‐XES) is presented. In contrast to conventional X‐ray absorption spectroscopy, the increased resolution of both methods allows a more precise phase determination of the final catalyst, which is influenced by the conditions during MOF decomposition. author: - first_name: Sven full_name: Strübbe, Sven id: '76968' last_name: Strübbe - first_name: Michał full_name: Nowakowski, Michał id: '78878' last_name: Nowakowski orcid: 0000-0002-3734-7011 - 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 citation: ama: Strübbe S, Nowakowski M, Schoch R, Bauer M. High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts. ChemPhysChem. Published online 2023. doi:10.1002/cphc.202300113 apa: Strübbe, S., Nowakowski, M., Schoch, R., & Bauer, M. (2023). High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts. ChemPhysChem. https://doi.org/10.1002/cphc.202300113 bibtex: '@article{Strübbe_Nowakowski_Schoch_Bauer_2023, title={High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts}, DOI={10.1002/cphc.202300113}, journal={ChemPhysChem}, publisher={Wiley}, author={Strübbe, Sven and Nowakowski, Michał and Schoch, Roland and Bauer, Matthias}, year={2023} }' chicago: Strübbe, Sven, Michał Nowakowski, Roland Schoch, and Matthias Bauer. “High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts.” ChemPhysChem, 2023. https://doi.org/10.1002/cphc.202300113. ieee: 'S. Strübbe, M. Nowakowski, R. Schoch, and M. Bauer, “High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts,” ChemPhysChem, 2023, doi: 10.1002/cphc.202300113.' mla: Strübbe, Sven, et al. “High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts.” ChemPhysChem, Wiley, 2023, doi:10.1002/cphc.202300113. short: S. Strübbe, M. Nowakowski, R. Schoch, M. Bauer, ChemPhysChem (2023). date_created: 2023-10-17T08:14:08Z date_updated: 2023-10-17T08:14:54Z doi: 10.1002/cphc.202300113 keyword: - Physical and Theoretical Chemistry - Atomic and Molecular Physics - and Optics language: - iso: eng publication: ChemPhysChem publication_identifier: issn: - 1439-4235 - 1439-7641 publication_status: published publisher: Wiley status: public title: High‐Resolution X‐ray Absorption and Emission Spectroscopy for Detailed Analysis of New CO2 Methanation Catalysts type: journal_article user_id: '76968' year: '2023' ... --- _id: '50144' author: - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Bauer M. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. Published online 2023. doi:10.48550/ARXIV.2301.04425 apa: Bauer, M. (2023). Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad. Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad. https://doi.org/10.48550/ARXIV.2301.04425 bibtex: '@article{Bauer_2023, title={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, DOI={10.48550/ARXIV.2301.04425}, journal={Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad}, author={Bauer, Matthias}, year={2023} }' chicago: Bauer, Matthias. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad, 2023. https://doi.org/10.48550/ARXIV.2301.04425. ieee: 'M. Bauer, “Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad,” Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad, 2023, doi: 10.48550/ARXIV.2301.04425.' mla: Bauer, Matthias. “Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad.” Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad, 2023, doi:10.48550/ARXIV.2301.04425. short: M. Bauer, Ultrafast Two-Colour X-Ray Emission Spectroscopy Reveals Excited State Landscape in a Base Metal Dyad (2023). date_created: 2024-01-04T07:56:38Z date_updated: 2024-01-05T12:56:44Z doi: 10.48550/ARXIV.2301.04425 language: - iso: eng project: - _id: '52' name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing' publication: Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad status: public title: Ultrafast two-colour X-ray emission spectroscopy reveals excited state landscape in a base metal dyad type: journal_article user_id: '67287' year: '2023' ... --- _id: '46548' abstract: - lang: eng text: The use of iron as a replacement for noble metals in photochemical and photophysical applications is challenging due to the typically fast deactivation of short-lived catalytically active states. Recent success of a cyclometalated iron(III) complex utilizing a bis-tridentate ligand motif inspired the use of phenyl-1H-pyrazole as a bidentate ligand. Five complexes using the tris(1-phenylpyrazolato-N,C2)iron(III) complex scaffold are presented. In addition to the parent complex, four derivatives with functionalization in the meta-position of the phenyl ring are thoroughly investigated by single crystal diffractometry, UV-Vis-spectroscopy, and cyclic voltammetry. Advanced X-ray spectroscopy in the form of X-ray absorption and emission spectroscopy allows unique insights into the electronic structure as well as DFT calculations. The ligand design leads to overlapping MLCT and LMCT absorption bands, and emissive behavior is suppressed by low-lying MC states. article_number: '282' author: - first_name: Tanja full_name: Hirschhausen, Tanja last_name: Hirschhausen - first_name: Lorena full_name: Fritsch, Lorena id: '44418' last_name: Fritsch - first_name: Franziska full_name: Lux, Franziska last_name: Lux - first_name: Jakob full_name: Steube, Jakob id: '40342' last_name: Steube orcid: 0000-0003-3178-4429 - 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: Hans full_name: Egold, Hans id: '101' last_name: Egold - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 citation: ama: Hirschhausen T, Fritsch L, Lux F, et al. Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands. Inorganics. 2023;11(7). doi:10.3390/inorganics11070282 apa: Hirschhausen, T., Fritsch, L., Lux, F., Steube, J., Schoch, R., Neuba, A., Egold, H., & Bauer, M. (2023). Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands. Inorganics, 11(7), Article 282. https://doi.org/10.3390/inorganics11070282 bibtex: '@article{Hirschhausen_Fritsch_Lux_Steube_Schoch_Neuba_Egold_Bauer_2023, title={Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands}, volume={11}, DOI={10.3390/inorganics11070282}, number={7282}, journal={Inorganics}, publisher={MDPI AG}, author={Hirschhausen, Tanja and Fritsch, Lorena and Lux, Franziska and Steube, Jakob and Schoch, Roland and Neuba, Adam and Egold, Hans and Bauer, Matthias}, year={2023} }' chicago: Hirschhausen, Tanja, Lorena Fritsch, Franziska Lux, Jakob Steube, Roland Schoch, Adam Neuba, Hans Egold, and Matthias Bauer. “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands.” Inorganics 11, no. 7 (2023). https://doi.org/10.3390/inorganics11070282. ieee: 'T. Hirschhausen et al., “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands,” Inorganics, vol. 11, no. 7, Art. no. 282, 2023, doi: 10.3390/inorganics11070282.' mla: Hirschhausen, Tanja, et al. “Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands.” Inorganics, vol. 11, no. 7, 282, MDPI AG, 2023, doi:10.3390/inorganics11070282. short: T. Hirschhausen, L. Fritsch, F. Lux, J. Steube, R. Schoch, A. Neuba, H. Egold, M. Bauer, Inorganics 11 (2023). date_created: 2023-08-16T14:44:37Z date_updated: 2024-03-07T09:36:34Z doi: 10.3390/inorganics11070282 intvolume: ' 11' issue: '7' keyword: - Inorganic Chemistry - Computing Resources Provided by the Paderborn Center for Parallel Computing - pc2-ressources language: - iso: eng publication: Inorganics publication_identifier: issn: - 2304-6740 publication_status: published publisher: MDPI AG status: public title: Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands type: journal_article user_id: '44418' volume: 11 year: '2023' ... --- _id: '46547' author: - first_name: Andrea full_name: Rogolino, Andrea last_name: Rogolino - first_name: José B. G. full_name: Filho, José B. G. last_name: Filho - first_name: Lorena full_name: Fritsch, Lorena id: '44418' last_name: Fritsch - first_name: José D. full_name: Ardisson, José D. last_name: Ardisson - first_name: Marcos A. R. full_name: da Silva, Marcos A. R. last_name: da Silva - first_name: Gabriel Ali full_name: Atta Diab, Gabriel Ali last_name: Atta Diab - first_name: Ingrid Fernandes full_name: Silva, Ingrid Fernandes last_name: Silva - first_name: Carlos André Ferreira full_name: Moraes, Carlos André Ferreira last_name: Moraes - first_name: Moacir Rossi full_name: Forim, Moacir Rossi last_name: Forim - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Thomas D. full_name: Kühne, Thomas D. last_name: Kühne - first_name: Markus full_name: Antonietti, Markus last_name: Antonietti - first_name: Ivo F. full_name: Teixeira, Ivo F. last_name: Teixeira citation: ama: Rogolino A, Filho JBG, Fritsch L, et al. Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis. 2023;13(13):8662-8669. doi:10.1021/acscatal.3c02092 apa: Rogolino, A., Filho, J. B. G., Fritsch, L., Ardisson, J. D., da Silva, M. A. R., Atta Diab, G. A., Silva, I. F., Moraes, C. A. F., Forim, M. R., Bauer, M., Kühne, T. D., Antonietti, M., & Teixeira, I. F. (2023). Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions. ACS Catalysis, 13(13), 8662–8669. https://doi.org/10.1021/acscatal.3c02092 bibtex: '@article{Rogolino_Filho_Fritsch_Ardisson_da Silva_Atta Diab_Silva_Moraes_Forim_Bauer_et al._2023, title={Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions}, volume={13}, DOI={10.1021/acscatal.3c02092}, number={13}, journal={ACS Catalysis}, publisher={American Chemical Society (ACS)}, author={Rogolino, Andrea and Filho, José B. G. and Fritsch, Lorena and Ardisson, José D. and da Silva, Marcos A. R. and Atta Diab, Gabriel Ali and Silva, Ingrid Fernandes and Moraes, Carlos André Ferreira and Forim, Moacir Rossi and Bauer, Matthias and et al.}, year={2023}, pages={8662–8669} }' chicago: 'Rogolino, Andrea, José B. G. Filho, Lorena Fritsch, José D. Ardisson, Marcos A. R. da Silva, Gabriel Ali Atta Diab, Ingrid Fernandes Silva, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis 13, no. 13 (2023): 8662–69. https://doi.org/10.1021/acscatal.3c02092.' ieee: 'A. Rogolino et al., “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions,” ACS Catalysis, vol. 13, no. 13, pp. 8662–8669, 2023, doi: 10.1021/acscatal.3c02092.' mla: Rogolino, Andrea, et al. “Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions.” ACS Catalysis, vol. 13, no. 13, American Chemical Society (ACS), 2023, pp. 8662–69, doi:10.1021/acscatal.3c02092. short: A. Rogolino, J.B.G. Filho, L. Fritsch, J.D. Ardisson, M.A.R. da Silva, G.A. Atta Diab, I.F. Silva, C.A.F. Moraes, M.R. Forim, M. Bauer, T.D. Kühne, M. Antonietti, I.F. Teixeira, ACS Catalysis 13 (2023) 8662–8669. date_created: 2023-08-16T14:44:11Z date_updated: 2024-03-07T09:34:41Z doi: 10.1021/acscatal.3c02092 intvolume: ' 13' issue: '13' keyword: - Catalysis - General Chemistry - pc2-ressources - Computing Resources Provided by the Paderborn Center for Parallel Computing language: - iso: eng page: 8662-8669 publication: ACS Catalysis publication_identifier: issn: - 2155-5435 - 2155-5435 publication_status: published publisher: American Chemical Society (ACS) status: public title: Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions type: journal_article user_id: '44418' volume: 13 year: '2023' ... --- _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: '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: Michal full_name: Nowakowski, Michal last_name: Nowakowski - 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, Michal and Bauer, Matthias and Probst, Patrick and Atwi, Boshra and Buchmeiser, Michael R.}, year={2023} }' chicago: Ziegler, Felix, Johanna R. Bruckner, Michal 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: 2024-03-07T10:02:51Z 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: '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‐RuII 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‐RuII 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‐RuII 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‐RuII 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‐RuII complexes,” ChemPhotoChem, 2023, doi: 10.1002/cptc.202300281.' mla: Fritsch, Lorena, et al. “Chemical and Photophysical Properties of Amine Functionalized Bis‐NHC‐pyridine‐RuII 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: 2024-03-07T10:11:45Z department: - _id: '306' doi: 10.1002/cptc.202300281 keyword: - Organic Chemistry - Physical and Theoretical Chemistry - Analytical Chemistry - Computing Resources Provided by the Paderborn Center for Parallel Computing - pc2-ressources 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‐RuII complexes type: journal_article user_id: '48467' year: '2023' ... --- _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/Al2O3Reference Catalyst for CO2Methanation. 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/Al2O3Reference Catalyst for CO2Methanation. 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/Al2O3Reference Catalyst for CO2Methanation}, 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/Al2O3Reference Catalyst for CO2Methanation.” 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/Al2O3Reference Catalyst for CO2Methanation,” 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/Al2O3Reference Catalyst for CO2Methanation.” 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: 2023-01-31T08:00:47Z 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/Al2O3Reference Catalyst for CO2Methanation' type: journal_article user_id: '48467' volume: 14 year: '2022' ... --- _id: '40984' abstract: - lang: eng text: A two-step seeded-growth method was refined to synthesize Au@Pd core@shell nanoparticles with thin Pd shells, which were then deposited onto alumina to obtain a supported Au@Pd/Al2O3 catalyst active for prototypical CO oxidation. By the strict control of temperature and Pd/Au molar ratio and the use of l-ascorbic acid for making both Au cores and Pd shells, a 1.5 nm Pd layer is formed around the Au core, as evidenced by transmission electron microscopy and energy-dispersive spectroscopy. The core@shell structure and the Pd shell remain intact upon deposition onto alumina and after being used for CO oxidation, as revealed by additional X-ray diffraction and X-ray photoemission spectroscopy before and after the reaction. The Pd shell surface was characterized with in situ infrared (IR) spectroscopy using CO as a chemical probe during CO adsorption–desorption. The IR bands for CO ad-species on the Pd shell suggest that the shell exposes mostly low-index surfaces, likely Pd(111) as the majority facet. Generally, the IR bands are blue-shifted as compared to conventional Pd/alumina catalysts, which may be due to the different support materials for Pd, Au versus Al2O3, and/or less strain of the Pd shell. Frequencies obtained from density functional calculations suggest the latter to be significant. Further, the catalytic CO oxidation ignition-extinction processes were followed by in situ IR, which shows the common CO poisoning and kinetic behavior associated with competitive adsorption of CO and O2 that is typically observed for noble metal catalysts. author: - first_name: Yanyue full_name: Feng, Yanyue last_name: Feng - first_name: Andreas full_name: Schaefer, Andreas last_name: Schaefer - first_name: Anders full_name: Hellman, Anders last_name: Hellman - first_name: Mengqiao full_name: Di, Mengqiao last_name: Di - first_name: Hanna full_name: Härelind, Hanna last_name: Härelind - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Per-Anders full_name: Carlsson, Per-Anders last_name: Carlsson citation: ama: Feng Y, Schaefer A, Hellman A, et al. Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina. Langmuir. 2022;38(42):12859-12870. doi:10.1021/acs.langmuir.2c01834 apa: Feng, Y., Schaefer, A., Hellman, A., Di, M., Härelind, H., Bauer, M., & Carlsson, P.-A. (2022). Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina. Langmuir, 38(42), 12859–12870. https://doi.org/10.1021/acs.langmuir.2c01834 bibtex: '@article{Feng_Schaefer_Hellman_Di_Härelind_Bauer_Carlsson_2022, title={Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina}, volume={38}, DOI={10.1021/acs.langmuir.2c01834}, number={42}, journal={Langmuir}, publisher={American Chemical Society (ACS)}, author={Feng, Yanyue and Schaefer, Andreas and Hellman, Anders and Di, Mengqiao and Härelind, Hanna and Bauer, Matthias and Carlsson, Per-Anders}, year={2022}, pages={12859–12870} }' chicago: 'Feng, Yanyue, Andreas Schaefer, Anders Hellman, Mengqiao Di, Hanna Härelind, Matthias Bauer, and Per-Anders Carlsson. “Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina.” Langmuir 38, no. 42 (2022): 12859–70. https://doi.org/10.1021/acs.langmuir.2c01834.' ieee: 'Y. Feng et al., “Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina,” Langmuir, vol. 38, no. 42, pp. 12859–12870, 2022, doi: 10.1021/acs.langmuir.2c01834.' mla: Feng, Yanyue, et al. “Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina.” Langmuir, vol. 38, no. 42, American Chemical Society (ACS), 2022, pp. 12859–70, doi:10.1021/acs.langmuir.2c01834. short: Y. Feng, A. Schaefer, A. Hellman, M. Di, H. Härelind, M. Bauer, P.-A. Carlsson, Langmuir 38 (2022) 12859–12870. date_created: 2023-01-30T16:22:57Z date_updated: 2023-01-31T08:00:11Z department: - _id: '35' - _id: '306' doi: 10.1021/acs.langmuir.2c01834 intvolume: ' 38' issue: '42' keyword: - Electrochemistry - Spectroscopy - Surfaces and Interfaces - Condensed Matter Physics - General Materials Science language: - iso: eng page: 12859-12870 publication: Langmuir publication_identifier: issn: - 0743-7463 - 1520-5827 publication_status: published publisher: American Chemical Society (ACS) status: public title: Synthesis and Characterization of Catalytically Active Au Core─Pd Shell Nanoparticles Supported on Alumina type: journal_article user_id: '48467' volume: 38 year: '2022' ... --- _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: Michal full_name: Nowakowski, Michal last_name: Nowakowski - 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, Michal and Kalinko, Aleksandr and Szlachetko, Jakub and Fanselow, Rafał and Bauer, Matthias}, year={2022}, pages={2383–2391} }' chicago: 'Nowakowski, Michal, 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, Michal, 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: 2023-01-31T08:01:02Z 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: '40993' abstract: - lang: eng text: Understanding high-temperature unconventional superconductivity has become a long-lasting problem in which the cuprates stand as central reference materials. Given this impasse, the recent discovery of superconductivity in analogous nickelate thin films represents a fundamental breakthrough calling for the identification of additional materials in this class. In particular, thermodynamically more robust systems are required to “upgrade” nickelate superconductors from thin films to bulk samples. Here, we contribute in this direction by reporting the synthesis of the new single-layer T′ Pr2NiO3F compound, assessing this synthesis in relation to the only previous T′ nickelate La2NiO3F, and analyzing the electronic properties across the R2NiO3F series (R = La–Lu) via first-principles calculations. We find that these mixed anion systems have a comparatively high degree of stability and their synthesis enables a fine-tuning of their composition as inferred from their characterization. Furthermore, we find that these unprecedented square-planar nickelates hold great promise as prospective superconductors due to their exceptional electronic structure. author: - first_name: Kerstin full_name: Wissel, Kerstin last_name: Wissel - first_name: Fabio full_name: Bernardini, Fabio last_name: Bernardini - first_name: Heesu full_name: Oh, Heesu last_name: Oh - first_name: Sami full_name: Vasala, Sami last_name: Vasala - first_name: Roland full_name: Schoch, Roland id: '48467' last_name: Schoch orcid: 0000-0003-2061-7289 - first_name: Björn full_name: Blaschkowski, Björn last_name: Blaschkowski - 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 - first_name: Andrés full_name: Cano, Andrés last_name: Cano citation: ama: 'Wissel K, Bernardini F, Oh H, et al. Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series. Chemistry of Materials. 2022;34(16):7201-7209. doi:10.1021/acs.chemmater.2c00726' apa: 'Wissel, K., Bernardini, F., Oh, H., Vasala, S., Schoch, R., Blaschkowski, B., Glatzel, P., Bauer, M., Clemens, O., & Cano, A. (2022). Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series. Chemistry of Materials, 34(16), 7201–7209. https://doi.org/10.1021/acs.chemmater.2c00726' bibtex: '@article{Wissel_Bernardini_Oh_Vasala_Schoch_Blaschkowski_Glatzel_Bauer_Clemens_Cano_2022, title={Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series}, volume={34}, DOI={10.1021/acs.chemmater.2c00726}, number={16}, journal={Chemistry of Materials}, publisher={American Chemical Society (ACS)}, author={Wissel, Kerstin and Bernardini, Fabio and Oh, Heesu and Vasala, Sami and Schoch, Roland and Blaschkowski, Björn and Glatzel, Pieter and Bauer, Matthias and Clemens, Oliver and Cano, Andrés}, year={2022}, pages={7201–7209} }' chicago: 'Wissel, Kerstin, Fabio Bernardini, Heesu Oh, Sami Vasala, Roland Schoch, Björn Blaschkowski, Pieter Glatzel, Matthias Bauer, Oliver Clemens, and Andrés Cano. “Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series.” Chemistry of Materials 34, no. 16 (2022): 7201–9. https://doi.org/10.1021/acs.chemmater.2c00726.' ieee: 'K. Wissel et al., “Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series,” Chemistry of Materials, vol. 34, no. 16, pp. 7201–7209, 2022, doi: 10.1021/acs.chemmater.2c00726.' mla: 'Wissel, Kerstin, et al. “Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series.” Chemistry of Materials, vol. 34, no. 16, American Chemical Society (ACS), 2022, pp. 7201–09, doi:10.1021/acs.chemmater.2c00726.' short: K. Wissel, F. Bernardini, H. Oh, S. Vasala, R. Schoch, B. Blaschkowski, P. Glatzel, M. Bauer, O. Clemens, A. Cano, Chemistry of Materials 34 (2022) 7201–7209. date_created: 2023-01-30T16:44:52Z date_updated: 2023-01-31T08:01:26Z department: - _id: '35' - _id: '306' doi: 10.1021/acs.chemmater.2c00726 intvolume: ' 34' issue: '16' keyword: - Materials Chemistry - General Chemical Engineering - General Chemistry language: - iso: eng page: 7201-7209 publication: Chemistry of Materials publication_identifier: issn: - 0897-4756 - 1520-5002 publication_status: published publisher: American Chemical Society (ACS) status: public title: 'Single-Layer T′ Nickelates: Synthesis of the La and Pr Members and Electronic Properties across the Rare-Earth Series' type: journal_article user_id: '48467' volume: 34 year: '2022' ... --- _id: '40985' author: - first_name: Johannes full_name: Moll, Johannes last_name: Moll - first_name: Robert full_name: Naumann, Robert last_name: Naumann - first_name: Lukas full_name: Sorge, Lukas last_name: Sorge - first_name: Christoph full_name: Förster, Christoph last_name: Förster - first_name: Niklas full_name: Gessner, Niklas last_name: Gessner - first_name: Lukas full_name: Burkhardt, Lukas id: '54038' last_name: Burkhardt orcid: 0000-0003-0747-9811 - first_name: Naz full_name: Ugur, Naz last_name: Ugur - first_name: Patrick full_name: Nuernberger, Patrick last_name: Nuernberger - first_name: Wolfram full_name: Seidel, Wolfram last_name: Seidel - first_name: Charusheela full_name: Ramanan, Charusheela last_name: Ramanan - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Katja full_name: Heinze, Katja last_name: Heinze citation: ama: Moll J, Naumann R, Sorge L, et al. Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry. Chemistry – A European Journal. 2022;28(57). doi:10.1002/chem.202201858 apa: Moll, J., Naumann, R., Sorge, L., Förster, C., Gessner, N., Burkhardt, L., Ugur, N., Nuernberger, P., Seidel, W., Ramanan, C., Bauer, M., & Heinze, K. (2022). Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry. Chemistry – A European Journal, 28(57). https://doi.org/10.1002/chem.202201858 bibtex: '@article{Moll_Naumann_Sorge_Förster_Gessner_Burkhardt_Ugur_Nuernberger_Seidel_Ramanan_et al._2022, title={Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry}, volume={28}, DOI={10.1002/chem.202201858}, number={57}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Moll, Johannes and Naumann, Robert and Sorge, Lukas and Förster, Christoph and Gessner, Niklas and Burkhardt, Lukas and Ugur, Naz and Nuernberger, Patrick and Seidel, Wolfram and Ramanan, Charusheela and et al.}, year={2022} }' chicago: Moll, Johannes, Robert Naumann, Lukas Sorge, Christoph Förster, Niklas Gessner, Lukas Burkhardt, Naz Ugur, et al. “Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry.” Chemistry – A European Journal 28, no. 57 (2022). https://doi.org/10.1002/chem.202201858. ieee: 'J. Moll et al., “Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry,” Chemistry – A European Journal, vol. 28, no. 57, 2022, doi: 10.1002/chem.202201858.' mla: Moll, Johannes, et al. “Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry.” Chemistry – A European Journal, vol. 28, no. 57, Wiley, 2022, doi:10.1002/chem.202201858. short: J. Moll, R. Naumann, L. Sorge, C. Förster, N. Gessner, L. Burkhardt, N. Ugur, P. Nuernberger, W. Seidel, C. Ramanan, M. Bauer, K. Heinze, Chemistry – A European Journal 28 (2022). date_created: 2023-01-30T16:23:37Z date_updated: 2023-01-31T08:00:32Z department: - _id: '35' - _id: '306' doi: 10.1002/chem.202201858 intvolume: ' 28' issue: '57' keyword: - General Chemistry - Catalysis - Organic Chemistry language: - iso: eng publication: Chemistry – A European Journal publication_identifier: issn: - 0947-6539 - 1521-3765 publication_status: published publisher: Wiley status: public title: Pseudo‐Octahedral Iron(II) Complexes with Near‐Degenerate Charge Transfer and Ligand Field States at the Franck‐Condon Geometry type: journal_article user_id: '48467' volume: 28 year: '2022' ... --- _id: '40987' abstract: - lang: eng text: Catalysts. 2022;12(6). doi:10.3390/catal12060675 apa: Schlicher, S., Prinz, N., Bürger, J., Omlor, A., Singer, C., Zobel, M., Schoch, R., Lindner, J. K. N., Schünemann, V., Kureti, S., & Bauer, M. (2022). Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation. Catalysts, 12(6), Article 675. https://doi.org/10.3390/catal12060675 bibtex: '@article{Schlicher_Prinz_Bürger_Omlor_Singer_Zobel_Schoch_Lindner_Schünemann_Kureti_et al._2022, title={Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation}, volume={12}, DOI={10.3390/catal12060675}, number={6675}, journal={Catalysts}, publisher={MDPI AG}, author={Schlicher, Steffen and Prinz, Nils and Bürger, Julius and Omlor, Andreas and Singer, Christian and Zobel, Mirijam and Schoch, Roland and Lindner, Jörg K. N. and Schünemann, Volker and Kureti, Sven and et al.}, year={2022} }' chicago: Schlicher, Steffen, Nils Prinz, Julius Bürger, Andreas Omlor, Christian Singer, Mirijam Zobel, Roland Schoch, et al. “Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation.” Catalysts 12, no. 6 (2022). https://doi.org/10.3390/catal12060675. ieee: 'S. Schlicher et al., “Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation,” Catalysts, vol. 12, no. 6, Art. no. 675, 2022, doi: 10.3390/catal12060675.' mla: Schlicher, Steffen, et al. “Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation.” Catalysts, vol. 12, no. 6, 675, MDPI AG, 2022, doi:10.3390/catal12060675. short: S. Schlicher, N. Prinz, J. Bürger, A. Omlor, C. Singer, M. Zobel, R. Schoch, J.K.N. Lindner, V. Schünemann, S. Kureti, M. Bauer, Catalysts 12 (2022). date_created: 2023-01-30T16:24:41Z date_updated: 2023-08-17T06:57:31Z department: - _id: '35' - _id: '306' - _id: '15' doi: 10.3390/catal12060675 intvolume: ' 12' issue: '6' keyword: - Physical and Theoretical Chemistry - Catalysis - General Environmental Science - Key language: - iso: eng publication: Catalysts publication_identifier: issn: - 2073-4344 publication_status: published publisher: MDPI AG status: public title: Quality or Quantity? How Structural Parameters Affect Catalytic Activity of Iron Oxides for CO Oxidation type: journal_article user_id: '14931' volume: 12 year: '2022' ... --- _id: '30216' author: - first_name: Marina full_name: Huber-Gedert, Marina id: '38352' last_name: Huber-Gedert - first_name: Michał full_name: Nowakowski, Michał last_name: Nowakowski - first_name: Ahmet full_name: Kertmen, Ahmet last_name: Kertmen - first_name: Lukas full_name: Burkhardt, Lukas id: '54038' last_name: Burkhardt orcid: 0000-0003-0747-9811 - first_name: Natalia full_name: Lindner, Natalia last_name: Lindner - first_name: Roland full_name: Schoch, Roland last_name: Schoch - first_name: Regine full_name: Herbst‐Irmer, Regine last_name: Herbst‐Irmer - first_name: Adam full_name: Neuba, Adam last_name: Neuba - first_name: Lennart full_name: Schmitz, Lennart last_name: Schmitz - first_name: Tae‐Kyu full_name: Choi, Tae‐Kyu last_name: Choi - first_name: Jacek full_name: Kubicki, Jacek last_name: Kubicki - first_name: Wojciech full_name: Gawelda, Wojciech last_name: Gawelda - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer citation: ama: Huber-Gedert M, Nowakowski M, Kertmen A, et al. Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal. 2021;27(38):9905-9918. doi:10.1002/chem.202100766 apa: Huber-Gedert, M., Nowakowski, M., Kertmen, A., Burkhardt, L., Lindner, N., Schoch, R., Herbst‐Irmer, R., Neuba, A., Schmitz, L., Choi, T., Kubicki, J., Gawelda, W., & Bauer, M. (2021). Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad. Chemistry – A European Journal, 27(38), 9905–9918. https://doi.org/10.1002/chem.202100766 bibtex: '@article{Huber-Gedert_Nowakowski_Kertmen_Burkhardt_Lindner_Schoch_Herbst‐Irmer_Neuba_Schmitz_Choi_et al._2021, title={Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad}, volume={27}, DOI={10.1002/chem.202100766}, number={38}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Huber-Gedert, Marina and Nowakowski, Michał and Kertmen, Ahmet and Burkhardt, Lukas and Lindner, Natalia and Schoch, Roland and Herbst‐Irmer, Regine and Neuba, Adam and Schmitz, Lennart and Choi, Tae‐Kyu and et al.}, year={2021}, pages={9905–9918} }' chicago: 'Huber-Gedert, Marina, Michał Nowakowski, Ahmet Kertmen, Lukas Burkhardt, Natalia Lindner, Roland Schoch, Regine Herbst‐Irmer, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal 27, no. 38 (2021): 9905–18. https://doi.org/10.1002/chem.202100766.' ieee: 'M. Huber-Gedert et al., “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad,” Chemistry – A European Journal, vol. 27, no. 38, pp. 9905–9918, 2021, doi: 10.1002/chem.202100766.' mla: Huber-Gedert, Marina, et al. “Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad.” Chemistry – A European Journal, vol. 27, no. 38, Wiley, 2021, pp. 9905–18, doi:10.1002/chem.202100766. short: M. Huber-Gedert, M. Nowakowski, A. Kertmen, L. Burkhardt, N. Lindner, R. Schoch, R. Herbst‐Irmer, A. Neuba, L. Schmitz, T. Choi, J. Kubicki, W. Gawelda, M. Bauer, Chemistry – A European Journal 27 (2021) 9905–9918. date_created: 2022-03-09T08:20:58Z date_updated: 2022-03-10T08:23:36Z department: - _id: '306' doi: 10.1002/chem.202100766 intvolume: ' 27' issue: '38' keyword: - Photocatalytic Hydrogen Production - Catalysis - Inorganic Chemistry language: - iso: eng page: 9905-9918 publication: Chemistry – A European Journal publication_identifier: issn: - 0947-6539 - 1521-3765 publication_status: published publisher: Wiley status: public title: Fundamental Characterization, Photophysics and Photocatalysis of a Base Metal Iron(II)‐Cobalt(III) Dyad type: journal_article user_id: '38352' volume: 27 year: '2021' ... --- _id: '41002' abstract: - lang: eng text: Homogeneous catalysts immobilized on metal oxides often have different catalytic properties than in homogeneous solution. This can be either activating or deactivating and is often attributed to interactions of catalyst species with the metal oxide surface. However, few studies have ever demonstrated the effect that close associations of active sites with surfaces have on the catalytic activity. In this paper, we immobilize H2Ru(PPh3)2(Ph2P)2N–C3H6–Si(OEt)3 (3) on SiO2, Al2O3, and ZnO and interrogate the relationship to the surface using IR, MAS NMR, 1H–31P HETCOR, and XAS spectroscopies. We found that while there are close contacts between the P atoms of the complex and all three metal oxide surfaces, the Ru–H bond only reacts with oxygen bridges on SiO2 and Al2O3, forming new Ru–O bonds. In contrast, complex 3 stays intact on ZnO. Comparison of the catalytic activities of our immobilized species for CO2 hydrogenation to ethyl formate showed that Lewis acidic metal oxides activate, rather than deactivate, complex 3 in the order Al2O3 > ZnO > SiO2. The Lewis acidic sites on the metal oxide surfaces most likely increase the productivity by increasing the rate of esterification of formate intermediates. article_type: original author: - first_name: Hoang-Huy full_name: Nguyen, Hoang-Huy last_name: Nguyen - first_name: Zheng full_name: Li, Zheng last_name: Li - first_name: Toni full_name: Enenkel, Toni last_name: Enenkel - first_name: Joachim full_name: Hildebrand, Joachim last_name: Hildebrand - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Michael full_name: Dyballa, Michael last_name: Dyballa - first_name: Deven P. full_name: Estes, Deven P. last_name: Estes citation: ama: 'Nguyen H-H, Li Z, Enenkel T, et al. Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation. The Journal of Physical Chemistry C. 2021;125(27):14627-14635. doi:10.1021/acs.jpcc.1c02074' apa: 'Nguyen, H.-H., Li, Z., Enenkel, T., Hildebrand, J., Bauer, M., Dyballa, M., & Estes, D. P. (2021). Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation. The Journal of Physical Chemistry C, 125(27), 14627–14635. https://doi.org/10.1021/acs.jpcc.1c02074' bibtex: '@article{Nguyen_Li_Enenkel_Hildebrand_Bauer_Dyballa_Estes_2021, title={Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation}, volume={125}, DOI={10.1021/acs.jpcc.1c02074}, number={27}, journal={The Journal of Physical Chemistry C}, publisher={American Chemical Society (ACS)}, author={Nguyen, Hoang-Huy and Li, Zheng and Enenkel, Toni and Hildebrand, Joachim and Bauer, Matthias and Dyballa, Michael and Estes, Deven P.}, year={2021}, pages={14627–14635} }' chicago: 'Nguyen, Hoang-Huy, Zheng Li, Toni Enenkel, Joachim Hildebrand, Matthias Bauer, Michael Dyballa, and Deven P. Estes. “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation.” The Journal of Physical Chemistry C 125, no. 27 (2021): 14627–35. https://doi.org/10.1021/acs.jpcc.1c02074.' ieee: 'H.-H. Nguyen et al., “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation,” The Journal of Physical Chemistry C, vol. 125, no. 27, pp. 14627–14635, 2021, doi: 10.1021/acs.jpcc.1c02074.' mla: 'Nguyen, Hoang-Huy, et al. “Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation.” The Journal of Physical Chemistry C, vol. 125, no. 27, American Chemical Society (ACS), 2021, pp. 14627–35, doi:10.1021/acs.jpcc.1c02074.' short: H.-H. Nguyen, Z. Li, T. Enenkel, J. Hildebrand, M. Bauer, M. Dyballa, D.P. Estes, The Journal of Physical Chemistry C 125 (2021) 14627–14635. date_created: 2023-01-30T16:49:18Z date_updated: 2023-01-31T08:06:00Z department: - _id: '35' - _id: '306' doi: 10.1021/acs.jpcc.1c02074 intvolume: ' 125' issue: '27' keyword: - Surfaces - Coatings and Films - Physical and Theoretical Chemistry - General Energy - Electronic - Optical and Magnetic Materials language: - iso: eng page: 14627-14635 publication: The Journal of Physical Chemistry C publication_identifier: issn: - 1932-7447 - 1932-7455 publication_status: published publisher: American Chemical Society (ACS) status: public title: 'Probing the Interactions of Immobilized Ruthenium Dihydride Complexes with Metal Oxide Surfaces by MAS NMR: Effects on CO2 Hydrogenation' type: journal_article user_id: '48467' volume: 125 year: '2021' ... --- _id: '40999' abstract: - lang: eng text: Rh(I) NHC and Rh(III) Cp* NHC complexes (Cp*=pentamethylcyclopentadienyl, NHC=N-heterocyclic carbene=pyrid-2-ylimidazol-2-ylidene (Py−Im), thiophen-2-ylimidazol-2-ylidene) are presented. Selected catalysts were selectively immobilized inside the mesopores of SBA-15 with average pore diameters of 5.0 and 6.2 nm. Together with their homogenous progenitors, the immobilized catalysts were used in the hydrosilylation of terminal alkynes. For aromatic alkynes, both the neutral and cationic Rh(I) complexes showed excellent reactivity with exclusive formation of the β(E)-isomer. For aliphatic alkynes, however, selectivity of the Rh(I) complexes was low. By contrast, the neutral and cationic Rh(III) Cp* NHC complexes proved to be highly regio- and stereoselective catalysts, allowing for the formation of the thermodynamically less stable β-(Z)-vinylsilane isomers at room temperature. Notably, the SBA-15 immobilized Rh(I) catalysts, in which the pore walls provide an additional confinement, showed excellent β-(Z)-selectivity in the hydrosilylation of aliphatic alkynes, too. Also, in the case of 4-aminophenylacetylene, selective formation of the β(Z)-isomer was observed with a neutral SBA-15 supported Rh(III) Cp* NHC complex but not with its homogenous counterpart. These are the first examples of high β(Z)-selectivity in the hydrosilylation of alkynes by confinement generated upon immobilization inside mesoporous silica. article_type: original author: - first_name: Pradeep K. R. full_name: Panyam, Pradeep K. R. last_name: Panyam - first_name: Boshra full_name: Atwi, Boshra last_name: Atwi - first_name: Felix full_name: Ziegler, Felix last_name: Ziegler - first_name: Wolfgang full_name: Frey, Wolfgang last_name: Frey - first_name: Michal full_name: Nowakowski, Michal last_name: Nowakowski - first_name: Matthias full_name: Bauer, Matthias id: '47241' last_name: Bauer orcid: 0000-0002-9294-6076 - first_name: Michael R. full_name: Buchmeiser, Michael R. last_name: Buchmeiser citation: ama: 'Panyam PKR, Atwi B, Ziegler F, et al. Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes. Chemistry – A European Journal. 2021;27(68):17220-17229. doi:10.1002/chem.202103099' apa: 'Panyam, P. K. R., Atwi, B., Ziegler, F., Frey, W., Nowakowski, M., Bauer, M., & Buchmeiser, M. R. (2021). Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes. Chemistry – A European Journal, 27(68), 17220–17229. https://doi.org/10.1002/chem.202103099' bibtex: '@article{Panyam_Atwi_Ziegler_Frey_Nowakowski_Bauer_Buchmeiser_2021, title={Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes}, volume={27}, DOI={10.1002/chem.202103099}, number={68}, journal={Chemistry – A European Journal}, publisher={Wiley}, author={Panyam, Pradeep K. R. and Atwi, Boshra and Ziegler, Felix and Frey, Wolfgang and Nowakowski, Michal and Bauer, Matthias and Buchmeiser, Michael R.}, year={2021}, pages={17220–17229} }' chicago: 'Panyam, Pradeep K. R., Boshra Atwi, Felix Ziegler, Wolfgang Frey, Michal Nowakowski, Matthias Bauer, and Michael R. Buchmeiser. “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes.” Chemistry – A European Journal 27, no. 68 (2021): 17220–29. https://doi.org/10.1002/chem.202103099.' ieee: 'P. K. R. Panyam et al., “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes,” Chemistry – A European Journal, vol. 27, no. 68, pp. 17220–17229, 2021, doi: 10.1002/chem.202103099.' mla: 'Panyam, Pradeep K. R., et al. “Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes.” Chemistry – A European Journal, vol. 27, no. 68, Wiley, 2021, pp. 17220–29, doi:10.1002/chem.202103099.' short: P.K.R. Panyam, B. Atwi, F. Ziegler, W. Frey, M. Nowakowski, M. Bauer, M.R. Buchmeiser, Chemistry – A European Journal 27 (2021) 17220–17229. date_created: 2023-01-30T16:48:41Z date_updated: 2023-01-31T08:05:18Z department: - _id: '35' - _id: '306' doi: 10.1002/chem.202103099 intvolume: ' 27' issue: '68' keyword: - General Chemistry - Catalysis - Organic Chemistry language: - iso: eng page: 17220-17229 publication: Chemistry – A European Journal publication_identifier: issn: - 0947-6539 - 1521-3765 publication_status: published publisher: Wiley status: public title: 'Rh(I)/(III)‐N‐Heterocyclic Carbene Complexes: Effect of Steric Confinement Upon Immobilization on Regio‐ and Stereoselectivity in the Hydrosilylation of Alkynes' type: journal_article user_id: '48467' volume: 27 year: '2021' ...