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论文《Lithium-Decorated Oxidized Porous Graphene for Hydrogen Storage by First Principles Study》

作者:黄诗瀚,闻铭 李聪 张乐,修于杰时间:2013-05-13点击数:编辑:雷志阳

《Lithium-Decorated Oxidized Porous Graphene for Hydrogen Storage by First Principles Study》是黄诗瀚发表的一篇学术论文。他发表在权威期刊《J Appl Phys》,期刊号 2012, 112: 124312。

论文摘要

The first-principles calculations are performed to investigate the geometric stability and the hydrogen storage capacity of lithium-decorated oxidized porous graphene. Due to strong interaction between Li and O atom, two stable Li decorated structures have relatively high Li binding energies of 3.84 and 3.04 eV, which could eliminate the clustering problem for Li atoms on PG surface. One doped Li atom could hold five H2 molecules and the binding energy of each H2 is above 0.2 eV. The interaction of H2 molecules with Li atom results from charge exchange between H2’s σ orbital and Li’s 2s orbital. In the final structure with two Li-O groups in one carbon pore, a hydrogen storage capacity of 9.43 wt% could be achieved. By the combination of the advantage of Li decoration and oxidized porous graphene, Li-OPG possesses remarkable geometric stability and high hydrogen storage capacity.

论文原文:《Lithium-Decorated Oxidized Porous Graphene for Hydrogen Storage by First Principles Study》

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