Theoretical Modeling of Electrochemical Proton-Coupled Electron Transfer

Proton-coupled electron transfer (PCET) plays an essential role in a wide range of electrocatalytic processes. A vast array of theoretical and computational methods have been developed to study electrochemical PCET. These methods can be used to calculate redox potentials and pKa values for molecular electrocatalysts, proton-coupled redox potentials and bond dissociation free energies for PCET at metal and semiconductor interfaces, and reorganization energies associated with electrochemical PCET. Periodic density functional theory can also be used to compute PCET activation energies and perform molecular dynamics simulations of electrochemical interfaces. Various approaches for maintaining a constant electrode…

• AA
  Arnold and Mabel Beckman Foundation
• BE
  Basic Energy Sciences
• AF
  Air Force Office of Scientific Research

  Award: FA9550-18-1-0420