Gas processing with intrinsically porous 2D membranes

Abstract The importance of membranes for the processing of gases with significant technological as well as environmental impact is rapidly increasing given their advantages in operation, low energy consumption, and efficiencies. In this work we employ density functional theory calculations to investigate the performance of a number of intrinsically porous two-dimensional (2D) membranes for gas separation applications. Our results indicate that gases with small kinetic diameters such as He, H2O, Ne, H2, and CO2 present low energy barriers and high permeability through these membranes, in contrast to other components of natural and atmospheric gases. Additionally, we show that some of the studied membranes present high selectivities for a number of permeating gases. Our results indicate that these materials are promising candidates for applications in gas processing such as natural gas dehydration and sweetening, He recovery, O2 and N2 production from air, H2 purification, and CO2 capturing.