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Title: Effect of pore density on gas permeation through nanoporous graphene membranes

Pore density is an important factor dictating gas separations through one-atom-thin nanoporous membranes, but how it influences the gas permeation is not fully understood. We use molecular dynamics (MD) simulations to investigate gas permeation through nanoporous graphene membranes with the same pore size (3.0 Å × 3.8 Å in dimensions) but varying pore densities (from 0.01 to 1.28 nm -2). We find that higher pore density leads to higher permeation per unit area of membrane for both CO 2 and He, but the rate of the increase decreases greatly for CO 2 at high pore densities. As a result, the per-pore permeance decreases for CO 2 but remains relatively constant for He with the pore density, leading to a dramatic change in CO 2/He selectivity. By separating the total flux into direct flux and surface flux, we find that He permeation is dominated by direct flux and hence the per-pore permeation rate is roughly constant with the pore density. In contrast, CO 2 permeation is dominated by surface flux and the overall decreasing trend of the per-pore permeation rate of CO 2 with the pore density can be explained by the decreasing per-pore coverage of CO 2 on the feedmore » side with the pore density. Finally, our work now provides a complete picture of the pore-density dependence of gas permeation through one-atom-thin nanoporous membranes.« less
Authors:
 [1] ;  [2] ; ORCiD logo [3] ; ORCiD logo [1]
  1. Univ. of California, Riverside, CA (United States). Dept. of Chemistry
  2. Chinese Academy of Sciences (CAS), Ningbo (China). Ningbo Inst. of Materials Technology and Engineering
  3. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 10; Journal Issue: 30; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of California, Riverside, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1479714
Alternate Identifier(s):
OSTI ID: 1461213

Wang, Song, Tian, Ziqi, Dai, Sheng, and Jiang, De-en. Effect of pore density on gas permeation through nanoporous graphene membranes. United States: N. p., Web. doi:10.1039/C8NR02625D.
Wang, Song, Tian, Ziqi, Dai, Sheng, & Jiang, De-en. Effect of pore density on gas permeation through nanoporous graphene membranes. United States. doi:10.1039/C8NR02625D.
Wang, Song, Tian, Ziqi, Dai, Sheng, and Jiang, De-en. 2018. "Effect of pore density on gas permeation through nanoporous graphene membranes". United States. doi:10.1039/C8NR02625D.
@article{osti_1479714,
title = {Effect of pore density on gas permeation through nanoporous graphene membranes},
author = {Wang, Song and Tian, Ziqi and Dai, Sheng and Jiang, De-en},
abstractNote = {Pore density is an important factor dictating gas separations through one-atom-thin nanoporous membranes, but how it influences the gas permeation is not fully understood. We use molecular dynamics (MD) simulations to investigate gas permeation through nanoporous graphene membranes with the same pore size (3.0 Å × 3.8 Å in dimensions) but varying pore densities (from 0.01 to 1.28 nm-2). We find that higher pore density leads to higher permeation per unit area of membrane for both CO2 and He, but the rate of the increase decreases greatly for CO2 at high pore densities. As a result, the per-pore permeance decreases for CO2 but remains relatively constant for He with the pore density, leading to a dramatic change in CO2/He selectivity. By separating the total flux into direct flux and surface flux, we find that He permeation is dominated by direct flux and hence the per-pore permeation rate is roughly constant with the pore density. In contrast, CO2 permeation is dominated by surface flux and the overall decreasing trend of the per-pore permeation rate of CO2 with the pore density can be explained by the decreasing per-pore coverage of CO2 on the feed side with the pore density. Finally, our work now provides a complete picture of the pore-density dependence of gas permeation through one-atom-thin nanoporous membranes.},
doi = {10.1039/C8NR02625D},
journal = {Nanoscale},
number = 30,
volume = 10,
place = {United States},
year = {2018},
month = {7}
}

Works referenced in this record:

Water Transport through Ultrathin Graphene
journal, April 2010
  • Suk, Myung E.; Aluru, N. R.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 10, p. 1590-1594
  • DOI: 10.1021/jz100240r

Ultrathin, Molecular-Sieving Graphene Oxide Membranes for Selective Hydrogen Separation
journal, October 2013

Two-Dimensional-Material Membranes: A New Family of High-Performance Separation Membranes
journal, July 2016
  • Liu, Gongping; Jin, Wanqin; Xu, Nanping
  • Angewandte Chemie International Edition, Vol. 55, Issue 43, p. 13384-13397
  • DOI: 10.1002/anie.201600438

Selective Gas Transport Through Few-Layered Graphene and Graphene Oxide Membranes
journal, October 2013

Water Desalination across Nanoporous Graphene
journal, June 2012
  • Cohen-Tanugi, David; Grossman, Jeffrey C.
  • Nano Letters, Vol. 12, Issue 7, p. 3602-3608
  • DOI: 10.1021/nl3012853

Porous Graphene as the Ultimate Membrane for Gas Separation
journal, December 2009
  • Jiang, De-en; Cooper, Valentino R.; Dai, Sheng
  • Nano Letters, Vol. 9, Issue 12, p. 4019-4024
  • DOI: 10.1021/nl9021946

Selective Ion Passage through Functionalized Graphene Nanopores
journal, December 2008
  • Sint, Kyaw; Wang, Boyang; Kra?l, Petr
  • Journal of the American Chemical Society, Vol. 130, Issue 49, p. 16448-16449
  • DOI: 10.1021/ja804409f