Abstract
Aiming at the performance degradation of lithium-ion batteries due to shell corrosion, the doping of alloy elements Zn, Mg and Cu on Al (111) surface and the effect on oxidation reaction of Al (111) surface were studied by the first-principles calculation method. The results show that Zn, Mg and Cu atoms stably combine with Al atoms, and the surface smoothness is slightly different due to their different radii and electronegativity. The dissociative adsorption of O(2) molecules is related to the surface doping atoms and O(2) coverage, while the electron tunneling of underlying metal promotes O(2) adsorption on the surface. As O(2) coverage increases, the O atoms adsorbed on the hcp site gradually migrate to the subsurface layer. Zn, Mg, Cu and vacancy defect hinder the migration of the surrounding O atoms to subsurface layer, resulting in different structures and thicknesses of the oxide film near the doped atoms. At the same time, Zn, Mg, and Cu atoms differ in their ability to gain or lose electrons compared with Al atoms, resulting in their different positions on the surface. In addition, the surface work function rises with the increase of O(2) coverage, and Zn and Cu atoms make the work function increase faster. Finally, according to the research results, it can be inferred that Zn and Mg are the unfavorable factors for the oxidation reaction of Al surface.