Theoretical investigation of the catalytic and inhibiting role of boron in graphene oxidation

Juan Liu,Tongxiang Liang,Fei Wang,Wensheng Lai,Yuejun Liu

Materials Today Communications（2020）

引用 4|浏览14

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摘要

•The role of boron in graphene oxidation is investigated by DFT.•Boron is a catalyst in pure surface while an inhibitor in defected surface.•The role of boron is decided by the modification of σ electrons.•Transition between delocalization and localization of σ affects oxidation.

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关键词

Graphene,Boron doping,Oxidation resistance,Density functional theory

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