First-principles study of coadsorption of Cu and Cl ions on the Cu (110) surface.

Motivated by the importance of Cl in the industrial electrolytic Cu plating process, we study the coadsorption of Cl and Cu on the Cu (110) surface using first-principles density functional theory (DFT) calculations. We treat the solvent implicitly by solving the linearized Poisson-Boltzmann equation and evaluate the electrochemical potential and energetics of ions with the computational hydrogen electrode approach. We find that Cl alone is hardly adsorbed at sufficiently negative electrochemical potentials but stable phases with half and full Cl coverage was observed as is made more positive.