Graphene with line defect as a membrane for gas separation: Design via a first-principles modeling

Abstract A new line defect consisting of a sequence of octagons and all-hydrogen passivated pores in graphene was designed as a gas separation membrane using first-principles calculations. The all-hydrogen passivated pore produces a formidable barrier of 1.5 eV for CH 4 but an easily surmountable barrier of 0.12 eV for H 2 . Hence it exhibits extremely high separation capability in favor of H 2 among all studied species with the selectivity on the order of 10 22 for H 2 /CH 4 . These results suggest that such a line-defect-containing graphene-based membrane could play a great role on numerous clean energy applications.

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