Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations

	Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations
	Su, Hai-Yan 1,2,3; Bao, Xin-He 1; Li, Wei-Xue 1,2
刊名	journal of chemical physics
	2008-05-12
卷号	128 期号:19 页码:194707-1-194707-7
ISSN号	0021-9606
通讯作者	包信和 ; 李微雪
产权排序	1;1
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.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	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
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000256205200041
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/100279]
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	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
推荐引用方式 GB/T 7714	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.
APA	Su, Hai-Yan,Bao, Xin-He,&Li, Wei-Xue.(2008).Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations.journal of chemical physics,128(19),194707-1-194707-7.
MLA	Su, Hai-Yan,et al."Modulating the reactivity of Ni-containing Pt(111)-skin catalysts by density functional theory calculations".journal of chemical physics 128.19(2008):194707-1-194707-7.