Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation
| Autor: | Kamila Kaźmierczak, Ruben Staub, Carine Michel, Noémie Perret, Paul Clabaut, Stephan N. Steinmann |
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| Přispěvatelé: | Laboratoire de Chimie - UMR5182 (LC), Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École normale supérieure - Lyon (ENS Lyon)-Institut de Chimie du CNRS (INC), IRCELYON-C'Durable (CDURABLE), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL) |
| Rok vydání: | 2021 |
| Předmět: |
Materials science
biology [CHIM.ORGA]Chemical Sciences/Organic chemistry 010405 organic chemistry Coordination number Structure (category theory) Active site Alcohol [CHIM.CATA]Chemical Sciences/Catalysis 010402 general chemistry 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry chemistry.chemical_compound General Energy chemistry Computational chemistry biology.protein Dehydrogenation Metal catalyst Physical and Theoretical Chemistry Scaling |
| Zdroj: | Journal of Physical Chemistry C Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩ Journal of Physical Chemistry C, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩ |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.1c01746 |
| Popis: | fff; International audience; Identifying the structure of the most active site is essential to improve the performance of supported metal catalysts. For structure-sensitive reactions, in silico design cannot be easily achieved combining the scaling relations and Brønsted–Evans–Polanyi relations, which are only built on energy-based descriptors. We used here the generalized coordination number as a structural descriptor and established that low-coordinated sites are desirable when using Co and Cu to perform the acceptor-less alcohol dehydrogenation reaction. |
| Databáze: | OpenAIRE |
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