Tensile strain induced surface reactions for co-adsorption of H2O and OH− on vacancy Al (111) surface

Abstract The strain and stress are important factors for influencing the performances of transition metal surface. The co-adsorption H2O and OH− on vacancy Al (111) surface under tensile strain conditions was investigated based on the density functional theory. We found that OH− can induce dissociation of H2O molecules, the dissociation phenomenon only occurs on three special configurations. The lattice distortion of vacancy Al surface is more sensitive to strain than the perfect surface, and the description of vacancy formation energy and surface energy is limited by the strain of each time. Although the strain cannot change the reaction path of H2O on the dissociated surfaces, it can reduce the energy barrier of the dissociation reaction and induce more stable adsorption of the reactants on the vacancy Al surface, promoting erosion of Al surface.