{"department":[{"_id":"35"},{"_id":"306"}],"doi":"10.1002/cctc.202101878","keyword":["Inorganic Chemistry","Organic Chemistry","Physical and Theoretical Chemistry","Catalysis"],"issue":"8","intvolume":"        14","type":"journal_article","date_updated":"2023-01-31T08:00:47Z","citation":{"mla":"Weber, Sebastian, et al. “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al<sub>2</sub>O<sub>3</sub>Reference Catalyst for CO<sub>2</sub>Methanation.” <i>ChemCatChem</i>, vol. 14, no. 8, Wiley, 2022, doi:<a href=\"https://doi.org/10.1002/cctc.202101878\">10.1002/cctc.202101878</a>.","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/Al<sub>2</sub>O<sub>3</sub>Reference Catalyst for CO<sub>2</sub>Methanation.” <i>ChemCatChem</i> 14, no. 8 (2022). <a href=\"https://doi.org/10.1002/cctc.202101878\">https://doi.org/10.1002/cctc.202101878</a>.","ieee":"S. Weber <i>et al.</i>, “Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al<sub>2</sub>O<sub>3</sub>Reference Catalyst for CO<sub>2</sub>Methanation,” <i>ChemCatChem</i>, vol. 14, no. 8, 2022, doi: <a href=\"https://doi.org/10.1002/cctc.202101878\">10.1002/cctc.202101878</a>.","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).","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/Al<sub>2</sub>O<sub>3</sub>Reference Catalyst for CO<sub>2</sub>Methanation}, volume={14}, DOI={<a href=\"https://doi.org/10.1002/cctc.202101878\">10.1002/cctc.202101878</a>}, 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} }","ama":"Weber S, Zimmermann RT, Bremer J, et al. Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al<sub>2</sub>O<sub>3</sub>Reference Catalyst for CO<sub>2</sub>Methanation. <i>ChemCatChem</i>. 2022;14(8). doi:<a href=\"https://doi.org/10.1002/cctc.202101878\">10.1002/cctc.202101878</a>","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/Al<sub>2</sub>O<sub>3</sub>Reference Catalyst for CO<sub>2</sub>Methanation. <i>ChemCatChem</i>, <i>14</i>(8). <a href=\"https://doi.org/10.1002/cctc.202101878\">https://doi.org/10.1002/cctc.202101878</a>"},"abstract":[{"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.","lang":"eng"}],"language":[{"iso":"eng"}],"publication_identifier":{"issn":["1867-3880","1867-3899"]},"_id":"40988","year":"2022","publication":"ChemCatChem","date_created":"2023-01-30T16:25:02Z","publication_status":"published","volume":14,"author":[{"last_name":"Weber","first_name":"Sebastian","full_name":"Weber, Sebastian"},{"last_name":"Zimmermann","first_name":"Ronny T.","full_name":"Zimmermann, Ronny T."},{"last_name":"Bremer","first_name":"Jens","full_name":"Bremer, Jens"},{"full_name":"Abel, Ken L.","first_name":"Ken L.","last_name":"Abel"},{"last_name":"Poppitz","first_name":"David","full_name":"Poppitz, David"},{"first_name":"Nils","last_name":"Prinz","full_name":"Prinz, Nils"},{"last_name":"Ilsemann","first_name":"Jan","full_name":"Ilsemann, Jan"},{"full_name":"Wendholt, Sven","last_name":"Wendholt","first_name":"Sven"},{"last_name":"Yang","first_name":"Qingxin","full_name":"Yang, Qingxin"},{"full_name":"Pashminehazar, Reihaneh","first_name":"Reihaneh","last_name":"Pashminehazar"},{"full_name":"Monaco, Federico","first_name":"Federico","last_name":"Monaco"},{"full_name":"Cloetens, Peter","last_name":"Cloetens","first_name":"Peter"},{"full_name":"Huang, Xiaohui","first_name":"Xiaohui","last_name":"Huang"},{"last_name":"Kübel","first_name":"Christian","full_name":"Kübel, Christian"},{"last_name":"Kondratenko","first_name":"Evgenii","full_name":"Kondratenko, Evgenii"},{"full_name":"Bauer, Matthias","orcid":"0000-0002-9294-6076","first_name":"Matthias","last_name":"Bauer","id":"47241"},{"full_name":"Bäumer, Marcus","last_name":"Bäumer","first_name":"Marcus"},{"full_name":"Zobel, Mirijam","first_name":"Mirijam","last_name":"Zobel"},{"full_name":"Gläser, Roger","first_name":"Roger","last_name":"Gläser"},{"full_name":"Sundmacher, Kai","last_name":"Sundmacher","first_name":"Kai"},{"full_name":"Sheppard, Thomas L.","first_name":"Thomas L.","last_name":"Sheppard"}],"status":"public","user_id":"48467","title":"Digitization in Catalysis Research: Towards a Holistic Description of a Ni/Al<sub>2</sub>O<sub>3</sub>Reference Catalyst for CO<sub>2</sub>Methanation","publisher":"Wiley"}