Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations

Lin, Li-Chiang; Grossman, Jeffrey C.

doi:10.1038/ncomms9335

Title: Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations

Abstract

The intrinsic defects in reduced graphene oxide (rGO) formed during reduction processes can act as nanopores, making rGO a promising ultrathin-film membrane candidate for separations. To assess the potential of rGO for such applications, molecular dynamics techniques are employed to understand the defect formation in rGO and their separation performance in water desalination and natural gas purification. We establish the relationship between rGO synthesis parameters and defect sizes, resulting in a potential means to control the size of nanopores in rGO. Furthermore, our results show that rGO membranes obtained under properly chosen synthesis conditions can achieve effective separations and provide significantly higher permeate fluxes than currently available membranes.

Authors:

Lin, Li-Chiang ^[1]; Grossman, Jeffrey C. ^[2]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Department of Materials Science and Engineering; Delft University of Technology (The Netherlands). Dept. of Process and Energy
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Department of Materials Science and Engineering

Publication Date:: Wed Sep 23 00:00:00 EDT 2015

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1624005

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Nature Communications

Additional Journal Information:: Journal Volume: 6; Journal Issue: 1; Journal ID: ISSN 2041-1723

Publisher:: Nature Publishing Group

Country of Publication:: United States

Language:: English

Subject:: Science & Technology - Other Topics

Citation Formats


                    Lin, Li-Chiang, and Grossman, Jeffrey C. Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations.  United States: N. p., 2015. 
Web.  doi:10.1038/ncomms9335.

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                    Lin, Li-Chiang, & Grossman, Jeffrey C. Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations.  United States.  https://doi.org/10.1038/ncomms9335

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                    Lin, Li-Chiang, and Grossman, Jeffrey C. Wed .  
"Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations".  United States.  https://doi.org/10.1038/ncomms9335.  https://www.osti.gov/servlets/purl/1624005.

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@article{osti_1624005,

  title        = {Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations},

  author       = {Lin, Li-Chiang and Grossman, Jeffrey C.},

  abstractNote = {The intrinsic defects in reduced graphene oxide (rGO) formed during reduction processes can act as nanopores, making rGO a promising ultrathin-film membrane candidate for separations. To assess the potential of rGO for such applications, molecular dynamics techniques are employed to understand the defect formation in rGO and their separation performance in water desalination and natural gas purification. We establish the relationship between rGO synthesis parameters and defect sizes, resulting in a potential means to control the size of nanopores in rGO. Furthermore, our results show that rGO membranes obtained under properly chosen synthesis conditions can achieve effective separations and provide significantly higher permeate fluxes than currently available membranes.},

  doi          = {10.1038/ncomms9335},

  journal      = {Nature Communications},

  number       = 1,

  volume       = 6,

  place        = {United States},

  year         = {Wed Sep 23 00:00:00 EDT 2015},

  month        = {Wed Sep 23 00:00:00 EDT 2015}

}

Copy to clipboard

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Title: Atomistic understandings of reduced graphene oxide as an ultrathin-film nanoporous membrane for separations

Abstract

Citation Formats

Nanofiltration membranes review: Recent advances and future prospects journal, January 2015

Power plant post-combustion carbon dioxide capture: An opportunity for membranes journal, September 2010

Quantifying the potential of ultra-permeable membranes for water desalination journal, January 2014

Nanoporous graphene materials journal, March 2014

The Thinnest Molecular Separation Sheet by Graphene Gates of Single-Walled Carbon Nanohorns journal, October 2014

Graphene-based materials: Synthesis and gas sorption, storage and separation journal, April 2015

Water Desalination across Nanoporous Graphene journal, June 2012

Selectivity trend of gas separation through nanoporous graphene journal, April 2015

Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes journal, February 2014

Water desalination using nanoporous single-layer graphene journal, March 2015

Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils journal, May 2009

Roll-to-roll production of 30-inch graphene films for transparent electrodes journal, June 2010

Electron beam nanosculpting of suspended graphene sheets journal, September 2008

Selective molecular sieving through porous graphene journal, October 2012

Graphene nanomesh journal, February 2010

Surface Energy Modification by Spin-Cast, Large-Area Graphene Film for Block Copolymer Lithography journal, August 2010

Scalable enhancement of graphene oxide properties by thermally driven phase transformation journal, December 2013

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation journal, February 2008

Structural evolution during the reduction of chemically derived graphene oxide journal, June 2010

Discovery of novel zeolites for natural gas purification through combined material screening and process optimization journal, March 2014

The removal of CO2 and N2 from natural gas: A review of conventional and emerging process technologies journal, September 2012

Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO 2 /CH 4 Separation journal, January 2010

Unimpeded Permeation of Water Through Helium-Leak-Tight Graphene-Based Membranes journal, January 2012

Origin of Anomalous Water Permeation through Graphene Oxide Membrane journal, July 2013

Understanding Water Permeation in Graphene Oxide Membranes journal, April 2014

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

Selective Gas Diffusion in Graphene Oxides Membranes: A Molecular Dynamics Simulations Study journal, April 2015

Mechanical Strength of Nanoporous Graphene as a Desalination Membrane journal, October 2014

Fast Parallel Algorithms for Short-Range Molecular Dynamics journal, March 1995

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide journal, January 2013

The missing term in effective pair potentials journal, November 1987

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations journal, July 2008

DREIDING: a generic force field for molecular simulations journal, December 1990

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen journal, July 2001

Charge equilibration for molecular dynamics simulations journal, April 1991

Unimpeded permeation of water through helium-leak-tight graphene-based membranes text, January 2011

Selective Molecular Sieving through Porous Graphene text, January 2012

Origin of Anomalous Water Permeation through Graphene Oxide Membrane text, January 2013

Understanding water permeation in graphene oxide membranes text, January 2014

Discovery of novel zeolites for natural gas purification through combined material screening and process optimization journal, March 2014

Selective Gas Diffusion in Graphene Oxides Membranes: A Molecular Dynamics Simulations Study journal, April 2015

Charge equilibration for molecular dynamics simulations journal, April 1991

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation journal, February 2008

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations journal, July 2008

Water Desalination across Nanoporous Graphene journal, June 2012

Surface Energy Modification by Spin-Cast, Large-Area Graphene Film for Block Copolymer Lithography journal, August 2010

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide journal, January 2013

The Thinnest Molecular Separation Sheet by Graphene Gates of Single-Walled Carbon Nanohorns journal, October 2014

Scalable enhancement of graphene oxide properties by thermally driven phase transformation journal, December 2013

Graphene nanomesh journal, February 2010

A decade of R2R graphene manufacturing journal, October 2021

Electron beam nanosculpting of suspended graphene sheets journal, September 2008

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

Origin of Anomalous Water Permeation through Graphene Oxide Membrane text, January 2013

A Defect-Free Principle for Advanced Graphene Cathode of Aluminum-Ion Battery journal, January 2017

Mussel-Inspired Defect Engineering of Graphene Liquid Crystalline Fibers for Synergistic Enhancement of Mechanical Strength and Electrical Conductivity journal, August 2018

Two dimensional nanomaterial‐based separation membranes journal, March 2019

Separation of perchlorates from aqueous solution using functionalized graphene oxide nanosheets: a computational study journal, October 2018

Ion sieving in graphene oxide membranes via cationic control of interlayer spacing journal, October 2017

Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes journal, June 2017

Direct imaging of light-element impurities in graphene reveals triple-coordinated oxygen journal, October 2019

Atomic-level tuning of Co–N–C catalyst for high-performance electrochemical H2O2 production journal, January 2020

Enhanced water permeation based on nanoporous multilayer graphene membranes: the role of pore size and density journal, January 2016

Distribution of oxygen functional groups of graphene oxide obtained from low-temperature atomic layer deposition of titanium oxide journal, January 2017

Elucidating the amphiphilic character of graphene oxide journal, January 2018

Integrating reduced graphene oxide with microwave-subcritical water for cellulose depolymerization journal, January 2018

Reduced graphene oxide aerogel membranes fabricated through hydrogen bond mediation for highly efficient oil/water separation journal, January 2019

Tailoring the failure morphology of 2D bicrystalline graphene oxide journal, July 2018

Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes journal, April 2018

Heat and moisture management in membranes containing magnetic field-induced oriented nanosurfaces journal, June 2019

Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide journal, February 2018

Thermal-driven flow inside graphene channels for water desalination journal, May 2019

Impact of oxidation morphology on reduced graphene oxides upon thermal annealing journal, December 2019

Large-area graphene-nanomesh/carbon-nanotube hybrid membranes for ionic and molecular nanofiltration journal, June 2019

Molecular Dynamics Simulations on the Thermal Decomposition of Meta-Aramid Fibers journal, June 2018

Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes text, January 2018

Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes text, January 2018

Nanofiltration membranes review: Recent advances and future prospects
journal, January 2015

Power plant post-combustion carbon dioxide capture: An opportunity for membranes
journal, September 2010

Quantifying the potential of ultra-permeable membranes for water desalination
journal, January 2014

Nanoporous graphene materials
journal, March 2014

The Thinnest Molecular Separation Sheet by Graphene Gates of Single-Walled Carbon Nanohorns
journal, October 2014

Graphene-based materials: Synthesis and gas sorption, storage and separation
journal, April 2015

Water Desalination across Nanoporous Graphene
journal, June 2012

Selectivity trend of gas separation through nanoporous graphene
journal, April 2015

Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes
journal, February 2014

Water desalination using nanoporous single-layer graphene
journal, March 2015

Large-Area Synthesis of High-Quality and Uniform Graphene Films on Copper Foils
journal, May 2009

Roll-to-roll production of 30-inch graphene films for transparent electrodes
journal, June 2010

Electron beam nanosculpting of suspended graphene sheets
journal, September 2008

Selective molecular sieving through porous graphene
journal, October 2012

Graphene nanomesh
journal, February 2010

Surface Energy Modification by Spin-Cast, Large-Area Graphene Film for Block Copolymer Lithography
journal, August 2010

Scalable enhancement of graphene oxide properties by thermally driven phase transformation
journal, December 2013

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008

Structural evolution during the reduction of chemically derived graphene oxide
journal, June 2010

Discovery of novel zeolites for natural gas purification through combined material screening and process optimization
journal, March 2014

The removal of CO2 and N2 from natural gas: A review of conventional and emerging process technologies
journal, September 2012

Highly Permeable Zeolite Imidazolate Framework-8 Membranes for CO ₂ /CH ₄ Separation
journal, January 2010

Unimpeded Permeation of Water Through Helium-Leak-Tight Graphene-Based Membranes
journal, January 2012

Origin of Anomalous Water Permeation through Graphene Oxide Membrane
journal, July 2013

Understanding Water Permeation in Graphene Oxide Membranes
journal, April 2014

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

Selective Gas Diffusion in Graphene Oxides Membranes: A Molecular Dynamics Simulations Study
journal, April 2015

Mechanical Strength of Nanoporous Graphene as a Desalination Membrane
journal, October 2014

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide
journal, January 2013

The missing term in effective pair potentials
journal, November 1987

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

DREIDING: a generic force field for molecular simulations
journal, December 1990

Vapor–liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen
journal, July 2001

Charge equilibration for molecular dynamics simulations
journal, April 1991

Unimpeded permeation of water through helium-leak-tight graphene-based membranes
text, January 2011

Selective Molecular Sieving through Porous Graphene
text, January 2012

Origin of Anomalous Water Permeation through Graphene Oxide Membrane
text, January 2013

Understanding water permeation in graphene oxide membranes
text, January 2014

Discovery of novel zeolites for natural gas purification through combined material screening and process optimization
journal, March 2014

Selective Gas Diffusion in Graphene Oxides Membranes: A Molecular Dynamics Simulations Study
journal, April 2015

Charge equilibration for molecular dynamics simulations
journal, April 1991

ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
journal, February 2008

Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

Water Desalination across Nanoporous Graphene
journal, June 2012

Surface Energy Modification by Spin-Cast, Large-Area Graphene Film for Block Copolymer Lithography
journal, August 2010

The Impact of Functionalization on the Stability, Work Function, and Photoluminescence of Reduced Graphene Oxide
journal, January 2013

The Thinnest Molecular Separation Sheet by Graphene Gates of Single-Walled Carbon Nanohorns
journal, October 2014

Scalable enhancement of graphene oxide properties by thermally driven phase transformation
journal, December 2013

Graphene nanomesh
journal, February 2010

A decade of R2R graphene manufacturing
journal, October 2021

Electron beam nanosculpting of suspended graphene sheets
journal, September 2008

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

Origin of Anomalous Water Permeation through Graphene Oxide Membrane
text, January 2013

A Defect-Free Principle for Advanced Graphene Cathode of Aluminum-Ion Battery
journal, January 2017

Mussel-Inspired Defect Engineering of Graphene Liquid Crystalline Fibers for Synergistic Enhancement of Mechanical Strength and Electrical Conductivity
journal, August 2018

Two dimensional nanomaterial‐based separation membranes
journal, March 2019

Separation of perchlorates from aqueous solution using functionalized graphene oxide nanosheets: a computational study
journal, October 2018

Ion sieving in graphene oxide membranes via cationic control of interlayer spacing
journal, October 2017

Fundamental transport mechanisms, fabrication and potential applications of nanoporous atomically thin membranes
journal, June 2017

Direct imaging of light-element impurities in graphene reveals triple-coordinated oxygen
journal, October 2019

Atomic-level tuning of Co–N–C catalyst for high-performance electrochemical H2O2 production
journal, January 2020

Enhanced water permeation based on nanoporous multilayer graphene membranes: the role of pore size and density
journal, January 2016

Distribution of oxygen functional groups of graphene oxide obtained from low-temperature atomic layer deposition of titanium oxide
journal, January 2017

Elucidating the amphiphilic character of graphene oxide
journal, January 2018

Integrating reduced graphene oxide with microwave-subcritical water for cellulose depolymerization
journal, January 2018

Reduced graphene oxide aerogel membranes fabricated through hydrogen bond mediation for highly efficient oil/water separation
journal, January 2019

Tailoring the failure morphology of 2D bicrystalline graphene oxide
journal, July 2018

Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes
journal, April 2018

Heat and moisture management in membranes containing magnetic field-induced oriented nanosurfaces
journal, June 2019

Molecular dynamics based simulations to study the fracture strength of monolayer graphene oxide
journal, February 2018

Thermal-driven flow inside graphene channels for water desalination
journal, May 2019

Impact of oxidation morphology on reduced graphene oxides upon thermal annealing
journal, December 2019

Large-area graphene-nanomesh/carbon-nanotube hybrid membranes for ionic and molecular nanofiltration
journal, June 2019

Molecular Dynamics Simulations on the Thermal Decomposition of Meta-Aramid Fibers
journal, June 2018

Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes
text, January 2018

Molecular simulation of permeation behaviour of ethanol/water molecules with single-layer graphene oxide membranes
text, January 2018

Thermal-driven Flow inside Graphene Channels for Water Desalination
preprint, January 2018

Strict molecular sieving over electrodeposited 2D-interspacing-narrowed graphene oxide membranes
journal, October 2017

Direct imaging of light-element impurities in graphene reveals triple-coordinated oxygen
journal, October 2019