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) Plot of relative energy versus interlayer distance of bilayer g-C₃N₄ membrane. (b) Relative energy for four different angle stacking styles (0°, 60°, 120°, and 180° clockwise) according to the lowest energy structure. (c) Top view of the four different stacking structures. (d) (upper) Temperature and (lower) energy versus time obtained from molecular dynamics simulation of the bilayer g-C₃N₄ membrane at 300 K.