H₂/CH₄ Gas Separation Using Graphene Drilled with Elliptical Pores

Previous studies have considered nanoporous graphene (NPG) drilled with circular/regular pore, and have shown that only pore-10 is H₂ selective. However, the hydrogen permeance through this pore is low, meaning that the hydrogen yield is low. In order to extend the selectivity range, we considered pores of elliptical/irregular geometries. Using molecular dynamics simulations, we simulated pores-10 to 20, all with a very elongated geometry, and have shown that these pores exhibit large H₂ permeance and negligible CH₄ permeances. This implies that these pores produce large hydrogen selectivity with high hydrogen yields. Thus, an NPG membrane designed in this manner could revolutionize hydrogen separation in the industry, by providing a more efficient and environmentally friendly method.