Under the aqueous environment simulated by VASPsol, structures and work functions of surfaces, adsorption behavior of Cl⁻ on the pure α-Al₂O₃ (0001) and fourth period transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) doped α-Al₂O₃ (0001) slabs have been calculated by Vienna Ab-initio Simulation Package (VASP) based on density functional theory (DFT), which ultimately affect the pitting resistance of the target surface. The results evidence that the interlayer spacing of the first and the second atomic layers and characteristic Al-O bond lengths of doped surfaces showed a trend of increasing first and then decreasing with the incremental nuclear charges of doped atoms, which is contrary to the change of work functions and the adsorption energy of Cl⁻ on the corresponding surfaces. These changes are correlative and essentially depend on the variations of the surface charge distribution and surface reactivity. The doping of Sc, Ti, V, Cr, Mn, Fe, Co and Ni is proved to reduce the stability of the Al₂O₃ surface and makes it easier for Cl⁻ to adsorb on the surface. The doping of Cu and Zn increases the minimum adsorption energy of Cl⁻ on the surface by 0.07 and 0.09 eV, while the surface reactivity was not reduced. The loosening of the upper structure and the decrease of work function are the precursors of surface deterioration.

在VASPsol模拟的水环境下，表面的结构和功函数，Cl ^-在纯α-Al ₂ O ₃ (0001)和第四周期过渡金属( Sc , Ti, V, Cr, Mn, Fe, Co、Ni、Cu 和 Zn) 掺杂的 α-Al ₂ O ₃(0001) 厚板已由 Vienna Ab-initio Simulation Package (VASP) 基于密度泛函理论 (DFT) 计算得出，最终会影响目标表面的耐点蚀性。结果表明，第一和第二原子层的层间距和掺杂表面的特征Al-O键长随着掺杂原子核电荷的增加呈先增大后减小的趋势，这与功函数和 Cl ^-在相应表面上的吸附能。这些变化是相关的，主要取决于表面电荷分布和表面反应性的变化。Sc、Ti、V、Cr、Mn、Fe、Co和Ni的掺杂被证明会降低Al ₂的稳定性O ₃表面，使Cl ^-更容易吸附在表面上。Cu和Zn的掺杂使Cl ^-在表面的最小吸附能增加了0.07和0.09 eV，而表面反应活性没有降低。上部结构的松动和功函数的降低是表面劣化的先兆。