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题名: Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations
作者: Su, Hai-Yan1, 2, 3;  Bao, Xin-He1;  Li, Wei-Xue1, 2
通讯作者: 包信和 ;  李微雪
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2008-05-12
DOI: 10.1063/1.2920174
卷: 128, 期:19, 页:194707-1-194707-7
收录类别: SCI
文章类型: Article
部门归属: 5
项目归属: 502,507
产权排名: 1;1
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: We present here a first principles density functional theory investigation of the reactivity of Pt(111)-skin catalysts, which are varied from surface alloys with Ni to bulk Pt(x)Ni(1-x) (x=0.25,0.50,0.75) alloys. Molecule (CO, O, and H) adsorption and oxidation of CO+O and H+O reactions were studied and analyzed in detail. Independent of the adsorbates, the interaction between adsorbates and substrates becomes weakened with increase in Ni, due to the downshift of d-band center of surface Pt atoms. Moreover, activation barriers of CO and H oxidation toward atomic oxygen gradually decrease. In term of CO preferential oxidation (PROX) in excess of hydrogen, it turns out that the overall reactivity and selectivity rely on the optimum of various elementary steps involved such as competitive molecular (dissociative) adsorption and oxidation reaction. The present calculations show that Pt(3)Ni(111) with Pt overlayer is an optimum catalyst for CO PROX in excess of hydrogen. (c) 2008 American Institute of Physics.
关键词[WOS]: BIMETALLIC ALLOY SURFACES ;  CO OXIDATION ;  OXYGEN REDUCTION ;  MONOLAYER ELECTROCATALYSTS ;  SELECTIVE OXIDATION ;  CARBON-MONOXIDE ;  LOW-TEMPERATURE ;  H-2-RICH GASES ;  METAL-SURFACES ;  FUEL-CELLS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000256205200041
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/100279
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, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

Recommended Citation:
Su, Hai-Yan,Bao, Xin-He,Li, Wei-Xue. Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2008,128(19):194707-1-194707-7.
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