Selectivity trend of gas separation through nanoporous graphene

Liu, Hongjun; Chen, Zhongfang; Dai, Sheng; Jiang, De-en

doi:10.1016/j.jssc.2014.01.030

Title: Selectivity trend of gas separation through nanoporous graphene

Journal Article · Wed Jan 29 00:00:00 EST 2014 · Journal of Solid State Chemistry

DOI:https://doi.org/10.1016/j.jssc.2014.01.030· OSTI ID:1185406

Liu, Hongjun ^[1]; Chen, Zhongfang ^[2]; Dai, Sheng ^[3];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Univ. of Puerto Rico, San Juan (Puerto Rico)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)

We demonstrate that porous graphene can efficiently separate gases according to their molecular sizes using molecular dynamic (MD) simulations,. The flux sequence from the classical MD simulation is H₂>CO₂>>N₂>Ar>CH₄, which generally follows the trend in the kinetic diameters. Moreover, this trend is also confirmed from the fluxes based on the computed free energy barriers for gas permeation using the umbrella sampling method and kinetic theory of gases. Both brute-force MD simulations and free-energy calcualtions lead to the flux trend consistent with experiments. Case studies of two compositions of CO₂/N₂ mixtures further demonstrate the separation capability of nanoporous graphene.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1185406

Alternate ID(s):: OSTI ID: 1367701

Journal Information:: Journal of Solid State Chemistry, Vol. 224, Issue C; ISSN 0022-4596

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 82 works

Citation information provided by
Web of Science

References (36)

Amine Scrubbing for CO2 Capture Rochelle, G. T. Science, Vol. 325, Issue 5948 https://doi.org/10.1126/science.1176731	journal	September 2009
Membrane Gas Separation: A Review/State of the Art Bernardo, P.; Drioli, E.; Golemme, G. Industrial & Engineering Chemistry Research, Vol. 48, Issue 10 https://doi.org/10.1021/ie8019032	journal	May 2009
Advances in high permeability polymeric membrane materials for CO₂ separations Du, Naiying; Park, Ho Bum; Dal-Cin, Mauro M. Energy & Environmental Science, Vol. 5, Issue 6, p. 7306-7322 https://doi.org/10.1039/C1EE02668B	journal	January 2012
The upper bound revisited Robeson, Lloyd M. Journal of Membrane Science, Vol. 320, Issue 1-2, p. 390-400 https://doi.org/10.1016/j.memsci.2008.04.030	journal	July 2008
Polymer nanosieve membranes for CO₂-capture applications Du, Naiying; Park, Ho Bum; Robertson, Gilles P. Nature Materials, Vol. 10, Issue 5, p. 372-375 https://doi.org/10.1038/nmat2989	journal	April 2011
Polymers with Cavities Tuned for Fast Selective Transport of Small Molecules and Ions Park, H. B.; Jung, C. H.; Lee, Y. M. Science, Vol. 318, Issue 5848, p. 254-258 https://doi.org/10.1126/science.1146744	journal	October 2007
Porous Graphene as the Ultimate Membrane for Gas Separation Jiang, De-en; Cooper, Valentino R.; Dai, Sheng Nano Letters, Vol. 9, Issue 12, p. 4019-4024 https://doi.org/10.1021/nl9021946	journal	December 2009
Porous Graphene as an Atmospheric Nanofilter Blankenburg, Stephan; Bieri, Marco; Fasel, Roman Small, Vol. 6, Issue 20 https://doi.org/10.1002/smll.201001126	journal	September 2010
Helium Separation Using Porous Graphene Membranes Schrier, Joshua The Journal of Physical Chemistry Letters, Vol. 1, Issue 15 https://doi.org/10.1021/jz100748x	journal	July 2010
Water Transport through Ultrathin Graphene Suk, Myung E.; Aluru, N. R. The Journal of Physical Chemistry Letters, Vol. 1, Issue 10, p. 1590-1594 https://doi.org/10.1021/jz100240r	journal	April 2010
Two-dimensional polyphenylene: experimentally available porous graphene as a hydrogen purification membrane Li, Yafei; Zhou, Zhen; Shen, Panwen Chemical Communications, Vol. 46, Issue 21 https://doi.org/10.1039/b926313f	journal	January 2010
Fluorinated and Nanoporous Graphene Materials As Sorbents for Gas Separations Schrier, Joshua ACS Applied Materials & Interfaces, Vol. 3, Issue 11 https://doi.org/10.1021/am2011349	journal	October 2011
Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation Hauser, Andreas W.; Schrier, Joshua; Schwerdtfeger, Peter The Journal of Physical Chemistry C, Vol. 116, Issue 19 https://doi.org/10.1021/jp302498d	journal	May 2012
Nanoporous Graphene Membranes for Efficient ³ He/ ⁴ He Separation Hauser, Andreas W.; Schwerdtfeger, Peter The Journal of Physical Chemistry Letters, Vol. 3, Issue 2 https://doi.org/10.1021/jz201504k	journal	January 2012
Water Desalination across Nanoporous Graphene Cohen-Tanugi, David; Grossman, Jeffrey C. Nano Letters, Vol. 12, Issue 7, p. 3602-3608 https://doi.org/10.1021/nl3012853	journal	June 2012
Carbon Dioxide Separation with a Two-Dimensional Polymer Membrane Schrier, Joshua ACS Applied Materials & Interfaces, Vol. 4, Issue 7 https://doi.org/10.1021/am300867d	journal	June 2012
Asymmetrically Decorated, Doped Porous Graphene As an Effective Membrane for Hydrogen Isotope Separation Hankel, Marlies; Jiao, Yan; Du, Aijun The Journal of Physical Chemistry C, Vol. 116, Issue 11 https://doi.org/10.1021/jp211930a	journal	March 2012
Methane-selective nanoporous graphene membranes for gas purification Hauser, Andreas W.; Schwerdtfeger, Peter Physical Chemistry Chemical Physics, Vol. 14, Issue 38 https://doi.org/10.1039/c2cp41889d	journal	January 2012
Graphdiyne as Hydrogen Purification Membrane Zhao, Wen-hui; Yuan, Lan-feng; Yang, Jin-long Chinese Journal of Chemical Physics, Vol. 25, Issue 4 https://doi.org/10.1088/1674-0068/25/04/434-440	journal	August 2012
Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification Jiao, Yan; Du, Aijun; Hankel, Marlies Chemical Communications, Vol. 47, Issue 43 https://doi.org/10.1039/c1cc15129k	journal	January 2011
Tunable Hydrogen Separation in sp–sp ² Hybridized Carbon Membranes: A First-Principles Prediction Zhang, Hongyu; He, Xiujie; Zhao, Mingwen The Journal of Physical Chemistry C, Vol. 116, Issue 31 https://doi.org/10.1021/jp304908p	journal	July 2012
Selective molecular sieving through porous graphene Koenig, Steven P.; Wang, Luda; Pellegrino, John Nature Nanotechnology, Vol. 7, Issue 11 https://doi.org/10.1038/nnano.2012.162	journal	October 2012
Ultrathin, Molecular-Sieving Graphene Oxide Membranes for Selective Hydrogen Separation Li, Hang; Song, Zhuonan; Zhang, Xiaojie Science, Vol. 342, Issue 6154, p. 95-98 https://doi.org/10.1126/science.1236686	journal	October 2013
Selective Gas Transport Through Few-Layered Graphene and Graphene Oxide Membranes Kim, Hyo Won; Yoon, Hee Wook; Yoon, Seon-Mi Science, Vol. 342, Issue 6154, p. 91-95 https://doi.org/10.1126/science.1236098	journal	October 2013
Windowed Carbon Nanotubes for Efficient CO ₂ Removal from Natural Gas Liu, Hongjun; Cooper, Valentino R.; Dai, Sheng The Journal of Physical Chemistry Letters, Vol. 3, Issue 22 https://doi.org/10.1021/jz301576s	journal	October 2012
Hydrogen-Gas Migration through Clathrate Hydrate Cages Alavi, Saman; Ripmeester, John A. Angewandte Chemie International Edition, Vol. 46, Issue 32 https://doi.org/10.1002/anie.200700250	journal	August 2007
Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model Harris, Jonathan G.; Yung, Kwong H. The Journal of Physical Chemistry, Vol. 99, Issue 31 https://doi.org/10.1021/j100031a034	journal	August 1995
Lennard-Jones as a model for argon and test of extended renormalization group calculations White, John A. The Journal of Chemical Physics, Vol. 111, Issue 20 https://doi.org/10.1063/1.479848	journal	November 1999
Pairwise additive effective potentials for nitrogen Murthy, C. S.; Singer, K.; Klein, M. L. Molecular Physics, Vol. 41, Issue 6 https://doi.org/10.1080/00268978000103611	journal	December 1980
On the pair potential in dense fluid methane Stassen, H. Journal of Molecular Structure: THEOCHEM, Vol. 464, Issue 1-3 https://doi.org/10.1016/S0166-1280(98)00540-5	journal	May 1999
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
PLUMED: A portable plugin for free-energy calculations with molecular dynamics Bonomi, Massimiliano; Branduardi, Davide; Bussi, Giovanni Computer Physics Communications, Vol. 180, Issue 10 https://doi.org/10.1016/j.cpc.2009.05.011	journal	October 2009
Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics Liu, Hongjun; Dai, Sheng; Jiang, De-en Nanoscale, Vol. 5, Issue 20 https://doi.org/10.1039/c3nr02852f	journal	January 2013
Permeance of H2 through porous graphene from molecular dynamics Liu, Hongjun; Dai, Sheng; Jiang, De-en Solid State Communications, Vol. 175-176 https://doi.org/10.1016/j.ssc.2013.07.004	journal	December 2013
Mechanisms of Gas Permeation through Single Layer Graphene Membranes Drahushuk, Lee W.; Strano, Michael S. Langmuir, Vol. 28, Issue 48 https://doi.org/10.1021/la303468r	journal	November 2012
Influence of chemical functionalization on the CO2/N2 separation performance of porous graphene membranes Shan, Meixia; Xue, Qingzhong; Jing, Nuannuan Nanoscale, Vol. 4, Issue 17 https://doi.org/10.1039/c2nr31402a	journal	January 2012

Cited By (6)

Molecular simulation for separation of ethylene and ethane by functionalised graphene membrane Hou, Yingfei; Li, Yiyu; Jiang, Chi Molecular Simulation, Vol. 45, Issue 16 https://doi.org/10.1080/08927022.2019.1632451	journal	July 2019
Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations Lin, Li-Chiang; Grossman, Jeffrey C. Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9335	journal	September 2015
Conformation-induced separation of 3-chloropropene from 1-chloropropane through nanoporous monolayer graphenes Xu, Yinxiang; Zhang, Yujia; Wang, Steven Physical Chemistry Chemical Physics, Vol. 21, Issue 9 https://doi.org/10.1039/c9cp00137a	journal	January 2019
Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes Wang, Luda; Boutilier, Michael S. H.; Kidambi, Piran R. Nature Nanotechnology, Vol. 12, Issue 6 https://doi.org/10.1038/nnano.2017.72	journal	June 2017
Graphene Foam Chemical Sensor System Based on Principal Component Analysis and Backpropagation Neural Network Hua, Hongling; Xie, Xiaohui; Sun, Jinjin Advances in Condensed Matter Physics, Vol. 2018 https://doi.org/10.1155/2018/2361571	journal	January 2018
Influence of nanopore density on ethylene/acetylene separation by monolayer graphene Jin, Bo; Zhang, Xin; Li, Fei Physical Chemistry Chemical Physics, Vol. 21, Issue 11 https://doi.org/10.1039/c9cp00682f	journal	January 2019

Similar Records

Selectivity trend of gas separation through nanoporous graphene

Journal Article · Wed Apr 15 00:00:00 EDT 2015 · Journal of Solid State Chemistry · OSTI ID:1185406

Liu, Hongjun; Chen, Zhongfang; Dai, Sheng; +1 more

Effect of pore density on gas permeation through nanoporous graphene membranes

Journal Article · Wed Jul 18 00:00:00 EDT 2018 · Nanoscale · OSTI ID:1185406

Wang, Song; Tian, Ziqi; Dai, Sheng; +1 more

Continuously Tunable Pore Size for Gas Separation via a Bilayer Nanoporous Graphene Membrane

Journal Article · Tue Dec 18 00:00:00 EST 2018 · ACS Applied Nano Materials · OSTI ID:1185406

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

Related Subjects

36 MATERIALS SCIENCE

Title: Selectivity trend of gas separation through nanoporous graphene

Citation Formats

References (36)

Cited By (6)

Similar Records

Related Subjects