Joint density functional theory calculations have been performed to investigate the interactions of atomic oxygen and chlorine with the Fe(110) and Cr-doped Fe(110) surfaces both in vacuum and in aqueous solution. The results show that Cr doping on the top of surface makes the atomic oxygen adsorption more thermodynamically favorable but slightly decreases the absorbability of chlorine. Subsurface doping atom makes little contribution to the adsorption characteristics of the cases considered in this study, which indicates that doping on the first layer is a reasonable and simplified approach for studying adsorption properties on iron surfaces. The adsorption strength of O decreases on Cl pre-adsorbed surfaces, demonstrating a competition relationship between the two species. This result is consistent with the adsorption theory of passivation, which attributes Cl-induced corrosion to its inhibition of oxygen adsorption. Cr surface doping can significantly decreases the negative effects caused by chloride ion, resulting in the formation of protective oxide film.

联合密度泛函理论计算已进行以调查原子氧和氯与Fe（110）和Cr掺杂的Fe（110）表面在真空和水溶液中的相互作用。结果表明，表面顶部的Cr掺杂使原子氧的吸附在热力学上更加有利，但对氯的吸收性却有所降低。地下掺杂原子对本研究中的案例的吸附特性几乎没有贡献，这表明在第一层掺杂是研究铁表面吸附特性的合理且简化的方法。O在Cl预先吸附的表面上的吸附强度降低，表明两种物质之间存在竞争关系。这个结果与钝化的吸附理论是一致的，这归因于Cl诱导的腐蚀归因于其对氧吸附的抑制。Cr表面掺杂可以显着降低氯离子引起的负面影响，从而形成保护性氧化膜。