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学科主题: 物理化学
题名: An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment
作者: Sun Dapeng1;  Zhao Yonghui1;  Su Haiyan1;  Li Weixue1
通讯作者: 李微雪
关键词: Pt3Ni ;  Oxygen ;  Segregation ;  Phase diagram ;  Ab initio calculation
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2013-07-01
DOI: 10.1016/S1872-2067(12)60604-4
卷: 34, 期:7, 页:1434-1442
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 507
产权排名: 1,1
WOS标题词: Science & Technology ;  Physical Sciences ;  Technology
类目[WOS]: Chemistry, Applied ;  Chemistry, Physical ;  Engineering, Chemical
研究领域[WOS]: Chemistry ;  Engineering
英文摘要: The structural evolution of the Pt3Ni(111) surface under oxidizing conditions was studied by ab initio atomistic thermodynamics. The thermodynamic phase diagram from Ni-rich to Pt-rich conditions with oxygen coverages up to one monolayer was constructed from their 560 possible surface structures. With an increase in the oxygen chemical potential, there were only two types of thermodynamically stable structures, which were a clean Pt-skin surface and a Ni-skin surface with chemisorbed oxygen, regardless of the underlying Pt-rich or Ni-rich conditions. Bimetallic surfaces with chemisorbed oxygen were only metastable. The detail analysis revealed that the structural evolution is determined by the factors of segregation cost, difference between oxygen-metal (Pt and Ni) bonding strength, and oxygen chemical potential. (C) 2013, Dalian Institute of Chemical Physics, Chinese Academy of Sciences. Published by Elsevier B.V. All rights reserved.
关键词[WOS]: BIMETALLIC SURFACES ;  REDUCTION ;  NANOPARTICLES ;  OXIDATION ;  CATALYSTS ;  SEGREGATION ;  ALLOY
语种: 英语
WOS记录号: WOS:000322425500020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117677
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China

Recommended Citation:
Sun Dapeng,Zhao Yonghui,Su Haiyan,et al. An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment[J]. CHINESE JOURNAL OF CATALYSIS,2013,34(7):1434-1442.
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