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• W2508408698 abstract "Abstract Surface properties of the clean and O adsorption Cr 2 Nb (1 1 1) are investigated using a density functional theory. The result shows that the Cr 2 Nb (1 1 1) with Cr–Nb mixed termination is more stable than the Cr-terminated surface in both Cr-rich condition and Nb-rich condition for clean (1 1 1) surface. The O atoms strongly interact with both Cr and Nb atoms on the Cr 2 Nb (1 1 1) with Cr–Nb mixed surface. And the O atoms strongly interact with the Cr atom on Cr-terminated surface. The binding energy increases with increasing O atom coverage due to the repulsive interaction between O atoms. It is found the Cr 2 Nb (1 1 1) with Cr–Nb mixed surface is more stable than the Cr-terminated Cr 2 Nb (1 1 1) under O-rich or O-poor conditions. And a Cr–Nb oxide layer may be produced at the initial stage of oxidation on Cr 2 Nb (1 1 1) surface." @default.
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• W2508408698 date "2016-01-01" @default.
• W2508408698 modified "2023-09-24" @default.
• W2508408698 title "Initial oxidation of Cr 2 Nb (1 1 1) surface: A density functional study" @default.
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• W2508408698 doi "https://doi.org/10.1016/j.commatsci.2015.09.001" @default.
• W2508408698 hasPublicationYear "2016" @default.
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