Abstract
Electrocatalysis has been advanced to a point that understanding how noncovalent interactions interplay with covalent interactions becomes essential to precision design of efficient electrocatalysts. However, a conceptual framework for facilitating such understandings is yet missing; existing theories of electrocatalysis usually neglect noncovalent interactions. To fill in this gap, this study presents a refined theory of electrocatalysis by adding a noncovalent term that is self-consistently derived from a mean-field electrical double-layer (EDL) model into the model Hamiltonian, in addition to the electronic interaction term described by the Anderson–Newns model and the solvent term inspired by the Marcus theory. Applying the Green function technique allows us to portray the potential energy surface, to pinpoint multiple states along the reaction pathway and further to determine the reaction free energy and activation energies. Multifaceted interplay between covalent and noncovalent interactions is reve...
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