Designing Active Sites for Structure-Sensitive Reactions via the Generalized Coordination Number: Application to Alcohol Dehydrogenation
نویسندگان
چکیده
Identifying the structure of most active site is essential to improve performance supported metal catalysts. For structure-sensitive reactions, in silico design cannot be easily achieved combining scaling relations and Brønsted–Evans–Polanyi relations, which are only built on energy-based descriptors. We used here generalized coordination number as a structural descriptor established that low-coordinated sites desirable when using Co Cu perform acceptor-less alcohol dehydrogenation reaction.
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ژورنال
عنوان ژورنال: Journal of Physical Chemistry C
سال: 2021
ISSN: ['1932-7455', '1932-7447']
DOI: https://doi.org/10.1021/acs.jpcc.1c01746