The performance of Li-modified B-doped phagraphene as a reversible hydrogen storage material in near-environmental conditions

Xin Bi,Feng Zhang,Wei Chen,Xin Huang,Gang Yan,Huaihong Zhao,Zhihong Yang,Yunhui Wang

Applied Surface Science（2023）

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摘要

•Study the hydrogen storage properties of primitive and B-doped lithium modified phagraphene by the DFT and GCMC.•B atom doping can effectively improve the binding energy of Li atom.•The mass ratio of H2 by Li modified B-phagraphene is 6.36 wt% at 298 K and 1 bar.

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关键词

Hydrogen storage,Li modified B-doped phagraphene,First-principles calculations,GCMC simulations

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