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, ‡}

Electron density of bilayer g-C₃N₄ membrane with (a) H₂, (b) CH₄, (c) CO, (d) Cl₂, (e) H₂O, (f) N₂, and (g) O₂ at corresponding transition states, and that of the monolayer g-C₃N₄ membrane (g) H₂, and (h) CH₄. Isosurface is 0.2 a.u.