CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study

	CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study
	Li K ; Jiao MG ; Wang Y ; Wu ZJ
刊名	surface science
	2013
卷号	617 页码:149-155
关键词	DENSITY-FUNCTIONAL THEORY INITIO MOLECULAR-DYNAMICS TOTAL-ENERGY CALCULATIONS AUGMENTED-WAVE METHOD CARBON-DIOXIDE BIMETALLIC CATALYSTS METHANE DECOMPOSITION METAL-SURFACES NI-ALUMINA BASIS-SET
ISSN号	0039-6028
通讯作者	wang y
中文摘要	the dissociation of ch4 on nim(111) (m = co, rh or ir) surface has been investigated by using the density functional theory. the possible adsorption sites are proposed and the favorite adsorption site is determined. the potential energy surfaces for ch4 dissociation are presented. by comparing with pure ni(111), it is found that the dissociation of ch4 on nim(111) surface is more favored, especially on m atom of nim(111) surface. nirh and niir show higher catalytic ability for ch4 dissociation than that of nico and pure ni. nirh and niir are predicted to be the good catalyst for ch4 dissociation, in particular the former. (c) 2013 elsevier b.v. all rights reserved.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000326141100022
公开日期	2014-04-15
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/49508]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Li K,Jiao MG,Wang Y,et al. CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study[J]. surface science,2013,617:149-155.
APA	Li K,Jiao MG,Wang Y,&Wu ZJ.(2013).CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study.surface science,617,149-155.
MLA	Li K,et al."CH4 dissociation on NiM(111) (M = Co, Rh, Ir) surface: A first-principles study".surface science 617(2013):149-155.