The initial stage of OH adsorption on Ni(111).

Abstract The adsorption of OH on Ni(111) has been investigated by a combination of density functional theory and classical molecular dynamics. At low coverage, the adsorption is strong, the adsorbate carries almost unit negative charge, and interacts strongly with water. Because of their high charges, adsorbed OH species repel each other, and adsorption becomes less favorable with increasing coverage. Adsorption on Ni(111) is contrasted with that on Pt(111). Highlights • OH is strongly adsorbed at the hollow sites on Ni(111). • The adsorbed OH carries almost unit negative charge. • Adsorption becomes less favorable with increasing coverage. [ABSTRACT FROM AUTHOR]