Charge-dependent deposition/dissolution of Cu on different faces in a non-corrosive electrolyte: An insight from multiscale calculations

Abstract

The corrosion protection of metallic materials is essential and necessary for their applications in various areas. The corrosive behavior of a metal in an environment is affected by a variety of elements, including crystal faces. The current study investigates the crystallographic orientation dependence of Cu dissolution/deposition on the (110), (100) and (111) faces of an electrolyte-immersed single-crystal Cu electrode. The face-dependent dissolution/deposition and the influence of the applied charge are investigated with a combination of first-principles and continuum calculations. The calculations show that the Cu(110) surface has the best anti-corrosion performance and is the easiest for Cu deposition among all applied charge levels. This is because electron density increases between Cu adsorbates and the electrode. Based on our calculations, the Cu(110) face shows intrinsic corrosion resistance in a non-corrosive electrolyte that is free of passive layer, inhibitors or reactive ions.