First-Principles Study of the Orientation Dependence and Alloying Effects on the Corrosion Behavior of Zinc in Alkaline Environments

In this work, we systematically investigate the electrochemical corrosion behavior of pure Zn surfaces with different crystal orientations in alkaline media by combining first-principles density functional theory and electrochemical polarization curve simulations. First, slab models of 16 index Zn facets were constructed, and for each facet, the surface energy, surface energy density, and hydrogen-adsorption free energy were calculated. Next, based on the Tafel equation and the Volmer mechanism, we simulated anodic dissolution and hydrogen evolution polarization curves for all facets, extracting the corrosion current density at their intersection points. The results reveal that corrosion current density increases in the order (002) < (301) < (201) < (401) < (101) < (104) < (100) < (120) < (103) < (140) < (211) < (102) < (112) < (110) < (111) < (310). Finally, the impacts of doping eight common alloying elements (Al, Co, Cu, Fe, Ga, Mg, Ni, Sn) on the electrochemical behavior of the Zn(002) surface were explored.