Permeance of H2 through porous graphene from molecular dynamics

Hongjun Liu, Sheng Dai, De En Jiang

Research output: Contribution to journalArticlepeer-review

53 Scopus citations

Abstract

A recent experiment (Koenig et al., 2012 [15]) demonstrated the capability of porous graphene as one-atom-thin membrane to separate gases by molecular sieving. A quantitative connection between the measured leak rate and the simulated gas permeance has yet to be established. Using H2 as a model gas, here we determine its permeance through porous graphene from molecular dynamics (MD) simulations. Trajectories are used to directly obtain H2 flux, pressure drop across the graphene membrane, and subsequently, H2 permeance. The permeance is determined to be on the order of 105 GPU (gas permeance unit) for pressure driving forces ranging from 2 to 163 atm. By relating to the experimental leak rate, we then use the permeation data to estimate the pore density in the experimentally created porous graphene.

Original languageEnglish
Pages (from-to)101-105
Number of pages5
JournalSolid State Communications
Volume175-176
DOIs
StatePublished - Dec 2013

Funding

This work was supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy . This research used resources of the National Energy Research Scientific Computing Center (NERSC) , which is supported by the Office of Science of the US Department of Energy under Contract no. DE-AC02-05CH11231 .

Keywords

  • A. Porous graphene
  • D. Gas permeation
  • E. Molecular dynamics

Fingerprint

Dive into the research topics of 'Permeance of H2 through porous graphene from molecular dynamics'. Together they form a unique fingerprint.

Cite this