First-principles study of surface segregation in bimetallic Ni3M (M = Mo, Co, Fe) alloys with chemisorbed atomic oxygen

被引：11
作者：
Yu, Yanlin [1 ]
Zhang, Jingguo [2 ]
Xiao, Wei [1 ,3 ]
Wang, Jianwei [1 ]
Wang, Ligen [1 ,4 ]
机构：
[1] Gen Res Inst Nonferrous Met, State Key Lab Nonferrous Met & Proc, Beijing 100088, Peoples R China
[2] GRIPM Adv Mat Co Ltd, Gen Res Inst Nonferrous Met, Beijing 100088, Peoples R China
[3] Univ Sci & Technol Beijing, Dept Mat Phys, Beijing 100083, Peoples R China
[4] Power Environm & Energy Res Inst, Covina, CA 91722 USA
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2017年 / 254卷 / 06期
关键词：
density-functional theory calculation; hydrogen-evolution electrodes; oxygen chemisorption; surface segregation; ALKALINE WATER ELECTROLYSIS; HYDROGEN EVOLUTION REACTION; TRANSITION-METAL ALLOYS; PT3M ALLOYS; CATALYSTS; CATHODES; COATINGS; NANOPARTICLES; DISSOCIATION; ADSORPTION;
D O I：
10.1002/pssb.201600810
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
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 hydrogenevolution electrodes. (C) 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
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页数：7
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