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Liu, Feng | Effects of Li doping on H-diffusion in MgH2: A first-principles study | The effects of Li doping in MgH2 on H-diffusion process are investigated, using first-principles calculations. We have identified two key effects: (1) The concentration of H vacancy in the þ1 charge state ðVþ1 H Þ can increase by several orders of magnitude upon Li doping, which significantly in... | 2013-01-01 |
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