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

Yong Cao,Qingrui Lin,Qinzhi Huang,Yang Xu,Shenggang Zhou

Computational and Theoretical Chemistry（2023）

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摘要

•On the (0001) surface of Co, the adsorption capacity of O atom to Cl atom is excellent.•The introduction of Cr and Ni atoms has little effect on the surface energy of the (0001) surface of Co.•The addition of Ni atoms to the (0001) surface of Co can improve the oxidation resistance of the surface.

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关键词

First principles calculation,Surface properties,Corrosion resistance

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