Theoretical study of H2 separation performance of two-dimensional graphitic carbon oxide membrane

Abstract

Membrane technology has been widely used for H2 separation. In this paper, we theoretically explored the H2 separation performance of graphitic carbon oxide (g-C2O) monolayer. The van-der-Waals-corrected density functional theory (DFT) calculations demonstrate that g-C2O monolayer is chemically inert to the studied gas molecules (H2, CO2, CO, N2, and CH4), and with a suitable pore size, the g-C2O monolayer shows an exceptionally high selectivity for H2/CO2 (CO, N2, and CH4) in a wide range of temperatures. In addition, the molecular dynamics (MD) simulations yield a high H2 permeance for the g-C2O monolayer at room temperature. With excellent selectivity and ultrahigh permeance, the g-C2O monolayer has great potential application in H2 separation.