Selective Gas Diffusion in Graphene Oxides Membranes: A Molecular Dynamics Simulations Study

Designing membrane materials from one-atom-thick structures is highly promising in separation and filtration applications for the reason that they offer the ultimate precision in modifying the atomic structures and chemistry for optimizing performance, and thus resolving the permeation-selectivity trade-off. In this work, we explore the molecular dynamics of gas diffusion in the gallery space between functionalized graphene layers as well as within nanopores across the multilayers. We have identified highly selective gas permeation that agrees with recent experimental measurements and is promising for advancing gas separation technologies such as hydrogen separation, helium/nitrogen generation, and CO2 sequestration. The roles of structural and chemical factors are discussed by considering different types of gases including H-2, He, CH4, N-2, O-2, CO, CO2, and H2O. The overall performance of graphene oxide membranes is also discussed with respect to their microstructures, and compared with recent experimental measurements. These understandings could advise high-performance gas-separation membrane development by engineering assemblies of two-dimensional layered structures.