A computational thermodynamic and kinetic study of chlorine binding to the Zr(0001) surface

The investigation of chlorine adsorption and binding to metallic surfaces is important for enhancing our understanding of corrosion and ultimately designing corrosion resistant materials. In this work, the stability and binding of atomic chlorine to various sites on the Zr(0001) surface has been studied by means of density functional theory (DFT) calculations for different surface coverages. The effect of the bound chlorine on the adsorption...