Nanoscale Electrochemical Processes On Cu(111) Surface Using Periodic DFT and Quantum/Classical Simulations

Abstract

In this work, we explored the energetic and configurational properties of molecular oxygen adsorption on Cu(111) in water using classical mechanics and electronic structure based computations. It has been found that the structure of the water network surrounding the oxygen at the electrolyte/metal interface can be determinant in the adsorption configuration of the molecule on the metal surface, instead of the energetic ordering of possible adsorption configurations. An external electric field applied to the H2O/Cu(111) models to simulate the electrode potentials of electrochemical nature of the system are shown to affect the orientations of water molecules, thus affect the configuration, energetics and rate of oxygen adsorption on Cu(111).