Ab Initio Energetic Barriers of Gas Permeation across Nanoporous Graphene

Rodriguez, Alejandro; Schlichting, Karl-Philipp; Poulikakos, Dimos; Hu, Ming

doi:10.1021/acsami.1c09229

Title: Ab Initio Energetic Barriers of Gas Permeation across Nanoporous Graphene

Journal Article · 13 August 2021 · ACS Applied Materials and Interfaces

DOI: https://doi.org/10.1021/acsami.1c09229 · OSTI ID:1881353

^[1]; Schlichting, Karl-Philipp ^[2];

^[2];

^[1]

Department of Mechanical Engineering, University of South Carolina, Columbia, South Carolina 29208, United States
Laboratory of Thermodynamics in Emerging Technologies, Department of Mechanical and Process Engineering, ETH Zürich, Sonneggstrasse 3, CH-8092 Zürich, Switzerland

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NE0000095

OSTI ID:: 1881353

Journal Information:: ACS Applied Materials and Interfaces, Journal Name: ACS Applied Materials and Interfaces Journal Issue: 33 Vol. 13; ISSN 1944-8244

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (42)

Die Molekularströmung der Gase durch Offnungen und die Effusion Knudsen, Martin Annalen der Physik, Vol. 333, Issue 5 https://doi.org/10.1002/andp.19093330505	journal	January 1909
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
Theoretical investigation of gas separation in functionalized nanoporous graphene membranes Wang, Yong; Yang, Qingyuan; Zhong, Chongli Applied Surface Science, Vol. 407 https://doi.org/10.1016/j.apsusc.2017.02.253	journal	June 2017
Impermeability of graphene and its applications Berry, Vikas Carbon, Vol. 62 https://doi.org/10.1016/j.carbon.2013.05.052	journal	October 2013
Hydrogen sieving from intrinsic defects of benzene-derived single-layer graphene Khan, Majharul Haque; Moradi, Mina; Dakhchoune, Mostapha Carbon, Vol. 153 https://doi.org/10.1016/j.carbon.2019.07.045	journal	November 2019
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
Hydrogen-sieving single-layer graphene membranes obtained by crystallographic and morphological optimization of catalytic copper foil Rezaei, Mojtaba; Li, Shaoxian; Huang, Shiqi Journal of Membrane Science, Vol. 612 https://doi.org/10.1016/j.memsci.2020.118406	journal	October 2020
Centimeter-scale gas-sieving nanoporous single-layer graphene membrane Lee, Wan-Chi; Bondaz, Luc; Huang, Shiqi Journal of Membrane Science, Vol. 618 https://doi.org/10.1016/j.memsci.2020.118745	journal	January 2021
H ₂ /CH ₄ Gas Separation by Variation in Pore Geometry of Nanoporous Graphene Raghavan, Bharath; Gupta, Tribikram The Journal of Physical Chemistry C, Vol. 121, Issue 3 https://doi.org/10.1021/acs.jpcc.6b08662	journal	January 2017
Adsorption of CO ₂ on Graphene: A Combined TPD, XPS, and vdW-DF Study Takeuchi, Kaori; Yamamoto, Susumu; Hamamoto, Yuji The Journal of Physical Chemistry C, Vol. 121, Issue 5 https://doi.org/10.1021/acs.jpcc.6b11373	journal	January 2017
Fabrication, Pressure Testing, and Nanopore Formation of Single-Layer Graphene Membranes Agrawal, Kumar Varoon; Benck, Jesse D.; Yuan, Zhe The Journal of Physical Chemistry C, Vol. 121, Issue 26 https://doi.org/10.1021/acs.jpcc.7b01796	journal	June 2017
Stable, Temperature-Dependent Gas Mixture Permeation and Separation through Suspended Nanoporous Single-Layer Graphene Membranes Yuan, Zhe; Benck, Jesse D.; Eatmon, Yannick Nano Letters, Vol. 18, Issue 8 https://doi.org/10.1021/acs.nanolett.8b01866	journal	July 2018
Selective Etching of Graphene Membrane Nanopores: From Molecular Sieving to Extreme Permeance Schlichting, Karl-Philipp; Poulikakos, Dimos ACS Applied Materials & Interfaces, Vol. 12, Issue 32 https://doi.org/10.1021/acsami.0c07277	journal	July 2020
Atomic Structure of Graphene Subnanometer Pores Robertson, Alex W.; Lee, Gun-Do; He, Kuang ACS Nano, Vol. 9, Issue 12 https://doi.org/10.1021/acsnano.5b05700	journal	October 2015
Molecular Sieving Across Centimeter-Scale Single-Layer Nanoporous Graphene Membranes Boutilier, Michael S. H.; Jang, Doojoon; Idrobo, Juan-Carlos ACS Nano, Vol. 11, Issue 6 https://doi.org/10.1021/acsnano.7b01231	journal	May 2017
Mechanism and Prediction of Gas Permeation through Sub-Nanometer Graphene Pores: Comparison of Theory and Simulation Yuan, Zhe; Govind Rajan, Ananth; Misra, Rahul Prasanna ACS Nano, Vol. 11, Issue 8 https://doi.org/10.1021/acsnano.7b02523	journal	July 2017
Analytical Prediction of Gas Permeation through Graphene Nanopores of Varying Sizes: Understanding Transitions across Multiple Transport Regimes Yuan, Zhe; Misra, Rahul Prasanna; Rajan, Ananth Govind ACS Nano, Vol. 13, Issue 10 https://doi.org/10.1021/acsnano.9b05779	journal	September 2019
Tunable Hydrogen Separation in Porous Graphene Membrane: First-Principle and Molecular Dynamic Simulation Tao, Yehan; Xue, Qingzhong; Liu, Zilong ACS Applied Materials & Interfaces, Vol. 6, Issue 11 https://doi.org/10.1021/am4058887	journal	March 2014
Separation of Hydrogen and Nitrogen Gases with Porous Graphene Membrane Du, Huailiang; Li, Jingyuan; Zhang, Jing The Journal of Physical Chemistry C, Vol. 115, Issue 47, p. 23261-23266 https://doi.org/10.1021/jp206258u	journal	November 2011
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
Mechanisms of Molecular Permeation through Nanoporous Graphene Membranes Sun, Chengzhen; Boutilier, Michael S. H.; Au, Harold Langmuir, Vol. 30, Issue 2 https://doi.org/10.1021/la403969g	journal	January 2014
Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes O’Hern, Sean C.; Boutilier, Michael S. H.; Idrobo, Juan-Carlos Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl404118f	journal	February 2014
Impermeable Atomic Membranes from Graphene Sheets Bunch, J. Scott; Verbridge, Scott S.; Alden, Jonathan S. Nano Letters, Vol. 8, Issue 8 https://doi.org/10.1021/nl801457b	journal	August 2008
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
Implications of Permeation through Intrinsic Defects in Graphene on the Design of Defect-Tolerant Membranes for Gas Separation Boutilier, Michael S. H.; Sun, Chengzhen; O’Hern, Sean C. ACS Nano, Vol. 8, Issue 1, p. 841-849 https://doi.org/10.1021/nn405537u	journal	December 2013
Seven chemical separations to change the world Sholl, David S.; Lively, Ryan P. Nature, Vol. 532, Issue 7600 https://doi.org/10.1038/532435a	journal	April 2016
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
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
Air separation with graphene mediated by nanowindow-rim concerted motion Vallejos-Burgos, Fernando; Coudert, François-Xavier; Kaneko, Katsumi Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04224-6	journal	May 2018
Single-layer graphene membranes by crack-free transfer for gas mixture separation Huang, Shiqi; Dakhchoune, Mostapha; Luo, Wen Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-04904-3	journal	July 2018
Limits on gas impermeability of graphene Sun, P. Z.; Yang, Q.; Kuang, W. J. Nature, Vol. 579, Issue 7798 https://doi.org/10.1038/s41586-020-2070-x	journal	March 2020
Inhibition effect of a non-permeating component on gas permeability of nanoporous graphene membranes Wen, Boyao; Sun, Chengzhen; Bai, Bofeng Physical Chemistry Chemical Physics, Vol. 17, Issue 36 https://doi.org/10.1039/C5CP03195H	journal	January 2015
Effect of pore density on gas permeation through nanoporous graphene membranes Wang, Song; Tian, Ziqi; Dai, Sheng Nanoscale, Vol. 10, Issue 30 https://doi.org/10.1039/C8NR02625D	journal	January 2018
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
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
Knudsen effusion through polymer-coated three-layer porous graphene membranes Boutilier, Michael S. H.; Hadjiconstantinou, Nicolas G.; Karnik, Rohit Nanotechnology, Vol. 28, Issue 18 https://doi.org/10.1088/1361-6528/aa680f	journal	April 2017
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene Carlsson, Johan M.; Hanke, Felix; Linic, Suljo Physical Review Letters, Vol. 102, Issue 16 https://doi.org/10.1103/PhysRevLett.102.166104	journal	April 2009
Multifunctional wafer-scale graphene membranes for fast ultrafiltration and high permeation gas separation Choi, Kyoungjun; Droudian, Amirhossein; Wyss, Roman M. Science Advances, Vol. 4, Issue 11 https://doi.org/10.1126/sciadv.aau0476	journal	November 2018
Etching gas-sieving nanopores in single-layer graphene with an angstrom precision for high-performance gas mixture separation Zhao, J.; He, G.; Huang, S. Science Advances, Vol. 5, Issue 1 https://doi.org/10.1126/sciadv.aav1851	journal	January 2019
Ultimate Permeation Across Atomically Thin Porous Graphene Celebi, K.; Buchheim, J.; Wyss, R. M. Science, Vol. 344, Issue 6181 https://doi.org/10.1126/science.1249097	journal	April 2014

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