Inorganic graphenylene as a promising novel boron nitrogen membrane for hydrogen purification: a computational study

A novel boron nitrogen monolayer named as inorganic graphenylene (IGP) was proposed for H2 purification, and its stability was confirmed by the calculated cohesive energy and phonon dispersion spectrum. Using the density function theory (DFT) calculations and molecular dynamic (MD) simulations, we found that the IGP membrane can fulfill the requirements of both the high H2 permeance (~10−3 mol/m2 s Pa) and high H2 selectivities (>107) over H2O, CO2, N2, CO, and CH4 at 300 K. Excitingly, the MD results matched well with the DFT calculations including the selectivity, permeance as well as the adsorption properties of different gases.