Density functional calculations of efficient H2 separation from impurity gases (H2, N2, H2O, CO, Cl2, and CH4) via bilayer g-C3N4 membrane

Density functional calculations of efficient H₂ separation from impurity gases (H₂, N₂, H₂O, CO, Cl₂, and CH₄) via bilayer g-C₃N₄ membrane

Guo Yuan¹, Tang Chunmei^{1, †}, Wang Xinbo¹, Wang Cheng¹, Fu Ling^{2, ‡}

Snapshot of mixture permeating through (a) bilayer g-C₃N₄ membrane and (b) monolayer g-C₃N₄ membrane in the simulation for 0 ps, 500 ps, 1000 ps, and 5000 ps. White balls denote H₂ molecules.