▎ 摘　　要

The purity of hydrogen, a renewable and efficient clean energy, has to be guaranteed in industry production. Membrane separation technology is an efficient approach. Herein, the hydrogen purification performance in a new type graphene-like carbon nitride (C9N4) membrane has been investigated by using density functional theory (DFT) and molecular dynamics (MD) simulation. Results of DFT calculations showed that gases were physically adsorbed on C9N4 membrane. C9N4 membrane exhibited considerably high permeability and excellent selectivity for H-2. The permeance of H-2 reached 1.89 x10(-5) mol.m(-2) . S-1 .Pa-1 , and the selectivity of H-2/CH4 reached 10(24) at 300 K. Results of MD simulations also demonstrated that C9N4 membrane exhibited good hydrogen separation performance.