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题名: Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface
作者: Tao, Jiang1;  Chu Hailiang1;  Qi Yanni1;  Li Weixue1;  Sun Lixian1
关键词: nickel ;  magnesium ;  doping ;  hydrogen storage material ;  density functional theory ;  hydrogen ;  dissociation
刊名: CHINESE JOURNAL OF CATALYSIS
发表日期: 2007-12-01
卷: 28, 期:12, 页:1107-1111
收录类别: SCI
文章类型: Article
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
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.
关键词[WOS]: STORAGE PROPERTIES ;  ALLOYS ;  DESORPTION ;  ADSORPTION
语种: 英语
WOS记录号: WOS:000252416200018
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140634
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

Recommended Citation:
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.
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