First-principles predictions of corrosion resistance of (0001) surface of Co and Co3X (X = Cr, Ni, Mn) compounds

被引：8

作者：

Cao, Yong ^{[1
]}

Lin, Qingrui ^{[1
]}

Huang, Qinzhi ^{[1
]}

Xu, Yang ^{[1
]}

Zhou, Shenggang ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Sch Mat Sci & Engn, Kunming 650093, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2023年 / 1225卷

关键词：

First principles calculation; Surface properties; Corrosion resistance; OXIDATION MECHANISM; ALLOYING ELEMENTS; COBALT; STABILITY; OXYGEN;

D O I：

10.1016/j.comptc.2023.114171

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on the first principles, the stability and adsorption properties of (0001) surface of Co and Co3X alloys were studied. The effect of the introduction of Cr, Ni and Mn atoms on the surface energy and work function of the Co (0001) surface is predicted. In addition, the adsorption energies of O atom, H atom, Cl atom, OH group and H2O molecule on the surface of cobalt alloy were predicted. The introduction of Cr and Mn atoms enhanced the adsorption capacity of O atom on its (0001) surface, while the addition of Ni was beneficial to the improvement of surface oxidation resistance. On the (0001) surface of Co and Co3X, the adsorption capacity of O atom is higher than that of other adsorption species.

引用

页数：6

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