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- Title
First-principles study of surface segregation in bimetallic Ni<sub>3</sub>M (M = Mo, Co, Fe) alloys with chemisorbed atomic oxygen.
- Authors
Yu, Yanlin; Zhang, Jingguo; Xiao, Wei; Wang, Jianwei; Wang, Ligen
- Abstract
Segregation at metal alloy surfaces has an important impact on their catalytic and chemical properties. We have performed density-functional theory calculations to investigate the surface segregation behaviors of Ni3M (M = Mo, Co, Fe) alloys in the presence of chemisorbed atomic oxygen. The calculated results show that the segregation trend at a Ni3M(111) surface can be substantially modified by reactive gaseous environments. At an oxygen coverage of 1/4 ML, both the Ni-segregated and M-segregated surfaces are still less stable than the nonsegregated one for Ni3Fe alloy, while an M-segregated surface is more stable than the nonsegregated one for Ni3M (M = Mo, Co) alloys. Furthermore, the analysis of oxygen adsorption trends and surface electronic structures explains that the surface segregation trend is directly correlated to the surface-adsorbate binding strength. The present study provides valuable insight for exploring practical applications of Ni-based alloys as hydrogen-evolution electrodes.
- Subjects
SURFACE segregation; NICKEL alloys; CHEMISORPTION; SURFACE chemistry; ELECTRONIC structure
- Publication
Physica Status Solidi (B), 2017, Vol 254, Issue 6, pn/a
- ISSN
0370-1972
- Publication type
Article
- DOI
10.1002/pssb.201600810