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, ‡}

(a) Energy profile for H₂, N₂, H₂O, CO, Cl₂, and CH₄ passing through the pores of bilayer g-C₃N₄ membrane. (b) Configuration of IS, TS, and FS of CH₄ when their permeating through the bilayer g-C₃N₄ membrane.