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

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.