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Density functional theory study of hydrogen dissociation on Ni-doped magnesium (0001) surface
Tao, Jiang; Chu Hailiang; Qi Yanni; Li Weixue; Sun Lixian
关键词Nickel Magnesium Doping Hydrogen Storage Material Density Functional Theory Hydrogen Dissociation
刊名CHINESE JOURNAL OF CATALYSIS
2007-12-01
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
关键词[WOS]STORAGE PROPERTIES ; ALLOYS ; DESORPTION ; ADSORPTION
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.
语种英语
WOS记录号WOS:000252416200018
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140634
专题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
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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.
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