First-principles study on the dehydrogen
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J. Zhang; Y.N. Huang; P. Peng; C. Mao; Y.M. Shao; D.W. Zhou
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Article
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2011
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Elsevier Science
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English
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Mg 2 NiH 4 , with fast sorption kinetics, is considered to be a promising hydrogen storage material. However, its hydrogen desorption enthalpy is too high for practical applications. In this paper, first-principles calculations based on density functional theory (DFT) were performed to systematicall