▎ 摘　　要

Molecular dynamic (MD) simulations, grand canonical Monte Carlo (GCMC) simulations, and density functional theory (DFT) were used to study the ability of four different graphene slices with H-deactivated pores (HP6, HP10, HP13, and HP16) for the separation of H-2 from the mixed gases. It was found that the HP10, with its proper pore size of 2.96 angstrom, can effectively separate H-2 from CO. The HP13 can effectively separate H-2 from CO2 and CH4 with its high H-2 selectivity of 5.8 x 10(10) and 6.4 x 10(24), respectively. Different from the other studies on the permeation of gas only induced by size sieving, the porous graphene can exhibit high H-2 selectivity and permeability over other gases. It was further revealed that the adsorption energy, barrier energy, size sieving, gas distribution, and gas motion also play a role in blocking the transmission of the mixed gas through the porous graphene. (C) 2017 Elsevier B.V. All rights reserved.