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First‐principles study of surface segregation in bimetallic Ni 3 M (M = Mo, Co, Fe) alloys with chemisorbed atomic oxygen
Author(s) -
Yu Yanlin,
Zhang Jingguo,
Xiao Wei,
Wang Jianwei,
Wang Ligen
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600810
Subject(s) - bimetallic strip , alloy , oxygen , materials science , adsorption , metal , density functional theory , chemisorption , hydrogen , catalysis , surface (topology) , chemical physics , metallurgy , chemistry , computational chemistry , biochemistry , geometry , mathematics , organic chemistry
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 Ni 3 M (M = Mo, Co, Fe) alloys in the presence of chemisorbed atomic oxygen. The calculated results show that the segregation trend at a Ni 3 M(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 Ni 3 Fe alloy, while an M‐segregated surface is more stable than the nonsegregated one for Ni 3 M (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.