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Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation

Kamila Kaźmierczak 1 Paul Clabaut 1 Ruben Staub 1 N. Perret 2 Stephan N. Steinmann 1 Carine Michel 1
2 CDURABLE - IRCELYON-C'Durable
IRCELYON - Institut de recherches sur la catalyse et l'environnement de Lyon
Abstract : 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.
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https://hal.archives-ouvertes.fr/hal-03271982
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Submitted on : Monday, July 5, 2021 - 5:03:07 PM
Last modification on : Wednesday, August 11, 2021 - 5:08:17 AM

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Kamila Kaźmierczak, Paul Clabaut, Ruben Staub, N. Perret, Stephan N. Steinmann, et al.. Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation. Journal of Physical Chemistry C, American Chemical Society, 2021, 125 (19), pp.10370-10377. ⟨10.1021/acs.jpcc.1c01746⟩. ⟨hal-03271982⟩

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