First-principles study of mercaptoundecanoic acid molecule adsorption and gas molecule penetration onto silver surface: an insight for corrosion protection

Abstract

First-principles simulations of adsorption of MUA molecule on Ag(1 0 0) and Ag(1 1 1) surfaces, adsorption of H2O, H2S and O2 molecules and their penetrations onto the Ag surface were performed to elaborate the mechanism of corrosion protection.