Effect of pore density on gas permeation through nanoporous graphene membranes

Wang, Song; Tian, Ziqi; Dai, Sheng; Jiang, De-en

doi:10.1039/C8NR02625D

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

Journal Article · Wed Jul 18 00:00:00 EDT 2018 · Nanoscale

DOI:https://doi.org/10.1039/C8NR02625D· OSTI ID:1479714

Wang, Song ^[1]; Tian, Ziqi ^[2];

^[3];

^[1]

Univ. of California, Riverside, CA (United States). Dept. of Chemistry
Chinese Academy of Sciences (CAS), Ningbo (China). Ningbo Inst. of Materials Technology and Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry

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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Univ. of California, Riverside, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1479714

Alternate ID(s):: OSTI ID: 1461213

Journal Information:: Nanoscale, Vol. 10, Issue 30; ISSN 2040-3364

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 28 works

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