Factors controlling oxophilicity and carbophilicity of transition metals and main group metals

Published in Journal of Materials Chemistry A, 2021


We successfully created a general, intepretable, and accurate model to investigate oxophilic and carbophilic tendencies on pure metals (Bulk & surfaces). Our model is highly intepretable and accurately captures oxophilic and carbophilic trends across different regions of the periodic table. We also used our model to rationalize dopant selectivity trends for ethylene epoxidation and also screen for new dopant candidates for this reaction.

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Recommended citation: G. O. Kayode and M. M. Montemore, J. Mater. Chem. A, 2021, 9, 22325–22333.