Dependency of solvation effects on metal identity in surface reactions
Mehdi Zare, Mohammad Saleheen, Subrata Kumar Kundu and 1 more
Communications Chemistry · 2020
doi:10.1038/s42004-020-00428-4 (opens in a new tab)
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Abstract
Solvents play a central role in catalytic reactions, but predicting specific solvation effects in heterogeneous systems remains a challenge. Here, a hybrid quantum mechanical/molecular mechanical method is used to elucidate solvation effects on O–H and C–H bond cleavage in ethylene glycol over the (111) facet of six transition metals.
Abstract licence: CC BY-NC-ND
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