Abstract
Surface properties of the clean and O adsorption Cr2Nb (111) are investigated using a density functional theory. The result shows that the Cr2Nb (111) with Cr–Nb mixed termination is more stable than the Cr-terminated surface in both Cr-rich condition and Nb-rich condition for clean (111) surface. The O atoms strongly interact with both Cr and Nb atoms on the Cr2Nb (111) 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 Cr2Nb (111) with Cr–Nb mixed surface is more stable than the Cr-terminated Cr2Nb (111) under O-rich or O-poor conditions. And a Cr–Nb oxide layer may be produced at the initial stage of oxidation on Cr2Nb (111) surface.
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