An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment

	An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment
	Sun Dapeng; Zhao Yonghui; Su Haiyan; Li Weixue
刊名	chinese journal of catalysis
	2013-07-01
卷号	34 期号:7 页码:1434-1442
关键词	Pt3Ni Oxygen Segregation Phase diagram Ab initio calculation
通讯作者	李微雪
产权排序	1,1
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.
学科主题	物理化学
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
关键词[WOS]	bimetallic surfaces ; reduction ; nanoparticles ; oxidation ; catalysts ; segregation ; alloy
收录类别	SCI
语种	英语
WOS记录号	WOS:000322425500020
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117677]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Catalysis, Dalian 116023, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	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.
APA	Sun Dapeng,Zhao Yonghui,Su Haiyan,&Li Weixue.(2013).An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment.chinese journal of catalysis,34(7),1434-1442.
MLA	Sun Dapeng,et al."An atomistic thermodynamics study of the structural evolution of the Pt3Ni(111) surface in an oxygen environment".chinese journal of catalysis 34.7(2013):1434-1442.