Kinetic Monte Carlo study of proton binding at the metal oxide/electrolyte interface

The kinetics of proton binding at the metal oxide/electrolyte interface is studied using the kinetic Monte Carlo method. The influence of system properties (surface site density, interfacial dielectric constant, surface energetic heterogeneity) on the equilibrium and kinetic surface coverage is shown. It is shown that the kinetic properties are much more sensitive to lateral interactions than the equilibrium ones. The assumption of energetic heterogeneity rapidly changes the time scales of the processes as well as the time interval between two subsequent elementary processes. In this paper, the atomistic insight into the kinetics of H+ ion uptake at the metal oxide/electrolyte interface is presented for the first time.