Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface

	Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface
	Tao, Jiang; Chu Hailiang; Qi Yanni; Li Weixue; Sun Lixian
刊名	chinese journal of catalysis
	2007-12-01
卷号	28 期号:12 页码:1107-1111
关键词	nickel magnesium doping hydrogen storage material density functional theory hydrogen dissociation
英文摘要	hydrogen dissociation on ni-doped mg(0001) surface was studied by density functional theory calculations. using the fixed-bond method, a dissociation barrier of 0.09 ev was obtained in contrast to 1.15 ev on a clean mg(0001) surface reported in the literature. electronic structure analysis shows that the decrease of the dissociation barrier comes from filling of the sigma* orbital due to the back donation through the doped ni atom. the results indicate that the kinetics of hydrogen uptake is dramatically enhanced by doping transition metal catalysts.
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]	storage properties ; alloys ; desorption ; adsorption
收录类别	SCI
语种	英语
WOS记录号	WOS:000252416200018
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/140634]
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, Peoples R China
推荐引用方式 GB/T 7714	Tao, Jiang,Chu Hailiang,Qi Yanni,et al. Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface[J]. chinese journal of catalysis,2007,28(12):1107-1111.
APA	Tao, Jiang,Chu Hailiang,Qi Yanni,Li Weixue,&Sun Lixian.(2007).Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface.chinese journal of catalysis,28(12),1107-1111.
MLA	Tao, Jiang,et al."Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface".chinese journal of catalysis 28.12(2007):1107-1111.