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2007, Vol. 28 Issue (12) :1107-1111     DOI:
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Density Functional Theory Study of Hydrogen Dissociation on Ni-Doped Magnesium (0001) Surface
JIANG Tao1,2, CHU Hailiang2, QI Yanni2, LI Weixue1*, SUN Lixian1*
1 State Key Laboratory of Catalysis, Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, Liaoning, China; 2 Dalian Institute of Chemical Physics, The Chinese Academy of Sciences, Dalian 116023, Liaoning, China

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Abstract 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 σ* 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.
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CHU Hailiang
QI Yanni
LI Weixue
SUN Lixian
Keywordsnickel   magnesium   doping   hydrogen storage material   density functional theory   hydrogen   dissociation     
Received 2007-12-25; published 2007-12-25
Cite this article:   
JIANG Tao;CHU Hailiang;QI Yanni;LI Weixue*;SUN Lixian*.Density Functional Theory Study of Hydrogen Dissociation on Ni-Doped Magnesium (0001) Surface[J]  , 2007,V28(12): 1107-1111
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