Issue 38, 2012

Methane-selective nanoporous graphene membranes for gas purification

Abstract

The capability of functionalized graphene nanopores to efficiently separate methane from air is analyzed using density functional theory. We study the interaction between selected gas molecules and two finite model pores. Saddle point energies of the activated complexes are used to estimate transmission probabilities and selectivities as a function of temperature. We account for geometry distortions caused by the transient gas molecules and discuss the applicability and limitations of descriptions based on “molecular size” for the judgement of quasi-two-dimensional membranes.

Graphical abstract: Methane-selective nanoporous graphene membranes for gas purification

Article information

Article type
Paper
Submitted
06 Jun 2012
Accepted
30 Jul 2012
First published
30 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 13292-13298

Methane-selective nanoporous graphene membranes for gas purification

A. W. Hauser and P. Schwerdtfeger, Phys. Chem. Chem. Phys., 2012, 14, 13292 DOI: 10.1039/C2CP41889D

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