Nanoporous 2D Materials Built from Organic Molecules and their Application in Gas Separation

One of the important applications for which 2D materials are been sought for is as separation membranes since they offer the advantages of high energy efficiency, compactness and ease of operation compared to the conventional methods of separation such as cryogenic distillation and absorption/adsorption separation. Porous 2D materials are therefore been studied for applications as gas separation membranes for instance in the processing of natural gas to recover the valuable components and also to obtain the gas that meets the standard caloric values for consumption. In the present work, a number of organic molecules − benzene, borazine, pyridine, 1,3-diazine, 1,3,5-triazine, phosphinine and arsinine − have been used to build nanoporous atomically thin 2D materials [1]. Density functional theory and nudged elastic band theory have been employed to study the adsorption of the components of natural gas and their diffusion barriers through these holey materials. Our results show that these materials exhibit high selectivities for some gas species such as hydrogen and helium with respect to other constituents of the natural gas.
[1] V. Barone, I. A. Moses, Structure and stability of graphene-like layers built from heterocyclic units, Carbon (152) (2019) 128–133.