Methane-selective nanoporous graphene membranes for gas purification

Andreas Hauser*, Peter Schwerdtfeger

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish
Pages (from-to)13292-13298
Number of pages7
JournalPhysical Chemistry, Chemical Physics
Issue number38
Publication statusPublished - 14 Oct 2012
Externally publishedYes

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Fields of Expertise

  • Advanced Materials Science

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