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Nonadiabatic Proton-Coupled Electron Transfer and Double Layer Effects in Interfacial Electrocatalysis

The first step of the hydrogen evolution reaction (HER), an important reaction for the storage of renewable energy, is the formation of a surface-adsorbed hydrogen atom through electrochemical proton discharge or transfer, commonly known as the Volmer reaction.

Here, the theoretical treatment of nonadiabatic electrochemical proton-coupled electron transfer (PCET) is extended to the Volmer reaction by incorporating a Gouy-Chapman-Stern model of the electrochemical double layer to calculate the electrochemical potential of H3O+, H2O and OH- in the vicinity of the electrode.

Tafel plots and kinetic isotope effects computed by the theoretical model are in excellent agreement with HER experiments conducted on Hg electrodes and Au(111) electrodes, providing validation for our model and lending support to Volmer reaction-limited HER mechanisms on Au electrodes.

The model presented here may also be extended to other electrochemical PCET reactions involving interfacial proton transfer from solution to electrode.