Graphene-like Membranes: From Impermeable to Selective Sieves

TL;DR

This study uses molecular dynamics simulations to explore the permeability and selectivity of graphene-like membranes, demonstrating their potential as effective gas sieves with specific atom-dependent energy barriers.

Contribution

It provides the first detailed simulation-based analysis of permeation and selectivity in porous graphene and biphenylene carbon membranes.

Findings

Graphene membranes are impermeable until a critical pressure causes detachment.

Porous membranes like PG and BPC have energy barriers that enable gas selectivity.

Porous membranes can effectively separate gas mixtures based on atom-specific permeation barriers.

Abstract

Recently, it was proposed that graphene membranes could act as impermeable atomic structures to standard gases. For some other applications, a higher level of porosity is needed, and the so-called Porous Graphene (PG) and Biphenylene Carbon (BPC) membranes are good candidates to effectively work as selective sieves. In this work we have used classical molecular dynamics simulations to study the dynamics of membrane permeation of He and Ar atoms and possible selectivity effects. For the graphene membranes we did not observe any leakage through the membrane and/or membrane/substrate interface until a critical pressure limit, then a sudden membrane detachment occurs. PG and BPC membranes are not impermeable as graphene ones, but there are significant energy barriers to diffusion depending on the atom type. Our results show that this kind of porous membranes can be effectively used as selective sieves for pure and mixtures of gases.