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In this article, we investigate the hydrogen storage capacity of Mg-decorated γ-graphyne (Mg-G) based on DFT calculations. Our results indicate that an external electric field can effectively prevent Mg atoms aggregating on γ-graphyne sheet. The Mg-G, after electric field (F=0.05V/nm) treatment, can store up to ten H2 molecules and the hydrogen storage capacity is 10.64wt%, with the average adsorption...
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