Journal
CHEMICAL PHYSICS LETTERS
Volume 806, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2022.139979
Keywords
CuNi; Surface segregation; Ni-skin surface; Disolved carbon; Graphene
Funding
- National Natural Science Foundation of China [22173031]
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In this study, a novel driving force for surface segregation of CuNi alloy was discovered through first-principles theoretical calculation. It was found that carbon atoms dissolved in the CuNi alloy segregated to the surface with Ni atoms, forming a Ni-rich skin alloy. This is different from the previously reported Cu-rich skin alloy. The well-known Van der Waals interaction between graphene and the CuNi surface did not reverse the segregation tendency of the Cu-rich surface. This study provides a new approach to control the surface composition and catalytic activity of alloy catalysts.
We reported a novel driving force for surface segregation of CuNi alloy by using first-principles theoretical calculation. It is found that carbon atoms dissolved in the CuNi alloy are segregated to the surface with Ni atoms, leading to the formation of Ni-rich skin alloy, which is completely different from the previously reported Cu-rich skin alloy. Moreover, the well-known Van der Waals interaction between graphene and the CuNi surface does not reverse the segregation tendency of Cu-rich surface. Our study provides a novel approach to tune the surface composition of alloy catalyst and thus the catalytic activity of the bimetallic catalysts.
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