Abstract:

An empirical valence-bond (EVB) model is developed to describe the transfer of a proton from aqueous solution bulk to a metal electrode surface. The results of density functional calculations are used for parametrizing the model for a Pt(111) surface, which was chosen as a model system. Thereby, the metal surface is addressed in terms of the cluster model. The developed EVB model makes it possible to perform large-scale molecular dynamics (MD) simulations for a metal/electrolyte solution interface. Using MD we explore the proton transfer to a Pt(111) electrode surface with different negative surface charge densities. Preliminary conclusions are reported to elucidate some aspects of the proton transfer mechanism.