A Combined Density Functional Theory and Monte Carlo Investigation of the Competitive Adsorption of Atomic Oxygen and Chlorine to the Ni (111) Surface

Designing the next generation of corrosion resistant alloys will rely, in part, on developing a better understanding of how to favor the formation of protective surface oxide films in chemically aggressive environments. In this work, we examined the early stages of oxygen adsorption on Ni (111) in the presence of chloride, a known corrosive agent. The analysis was accomplished from first principles via the construction of a database of density...