Specific ion effects at graphitic interfaces

Zhan, Cheng; Cerón, Maira R.; Hawks, Steven A.; Otani, Minoru; Wood, Brandon C.; Pham, Tuan Anh; Stadermann, Michael; Campbell, Patrick G.

doi:10.1038/s41467-019-12854-7

Title: Specific ion effects at graphitic interfaces

Journal Article · 24 October 2019 · Nature Communications

DOI: https://doi.org/10.1038/s41467-019-12854-7 · OSTI ID:1633023

Zhan, Cheng ^[1];

^[1];

^[2]; Wood, Brandon C. ^[1]; Pham, Tuan Anh ^[1]; Stadermann, Michael ^[1];

^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
National Inst. of Advanced Industrial Science and Technology (AIST), Tsukuba (Japan)

Improved understanding of aqueous solutions at graphitic interfaces is critical for energy storage and water desalination. However, many mechanistic details remain unclear, including how interfacial structure and response are dictated by intrinsic properties of solvated ions under applied voltage. In this work, we combine hybrid first-principles/continuum simulations with electrochemical measurements to investigate adsorption of several alkali-metal cations at the interface with graphene and within graphene slit-pores. We confirm that adsorption energy increases with ionic radius, while being highly dependent on the pore size. In addition, in contrast with conventional electrochemical models, we find that interfacial charge transfer contributes non-negligibly to this interaction and can be further enhanced by confinement. We conclude that the measured interfacial capacitance trends result from a complex interplay between voltage, confinement, and specific ion effects-including ion hydration and charge transfer.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1633023

Report Number(s):: LLNL-JRNL--778780; 968664

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 10; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (95)

The Importance of Dehydration in Determining Ion Transport in Narrow Pores Richards, Laura A.; Schäfer, Andrea I.; Richards, Bryce S. Small, Vol. 8, Issue 11 https://doi.org/10.1002/smll.201102056	journal	March 2012
Molecular dynamics simulations of the electric double layer capacitance of graphene electrodes in mono-valent aqueous electrolytes Jiang, Gengping; Cheng, Chi; Li, Dan Nano Research, Vol. 9, Issue 1 https://doi.org/10.1007/s12274-015-0978-5	journal	January 2016
Carbons with narrow pore size distribution prepared by simultaneous carbonization and self-activation of tobacco stems and their application to supercapacitors Kleszyk, P.; Ratajczak, P.; Skowron, P. Carbon, Vol. 81 https://doi.org/10.1016/j.carbon.2014.09.043	journal	January 2015
Dual gas analysis of microporous carbons using 2D-NLDFT heterogeneous surface model and combined adsorption data of N2 and CO2 Jagiello, Jacek; Ania, Conchi; Parra, Jose B. Carbon, Vol. 91 https://doi.org/10.1016/j.carbon.2015.05.004	journal	September 2015
High surface area carbon aerogel monoliths with hierarchical porosity Baumann, Theodore F.; Worsley, Marcus A.; Han, T. Yong-Jin Journal of Non-Crystalline Solids, Vol. 354, Issue 29, p. 3513-3515 https://doi.org/10.1016/j.jnoncrysol.2008.03.006	journal	July 2008
Faradaic reactions in capacitive deionization (CDI) - problems and possibilities: A review Zhang, Changyong; He, Di; Ma, Jinxing Water Research, Vol. 128 https://doi.org/10.1016/j.watres.2017.10.024	journal	January 2018
Using Ultramicroporous Carbon for the Selective Removal of Nitrate with Capacitive Deionization Hawks, Steven A.; Cerón, Maira R.; Oyarzun, Diego I. Environmental Science & Technology, Vol. 53, Issue 18 https://doi.org/10.1021/acs.est.9b01374	journal	June 2019
Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory Haruyama, Jun; Ikeshoji, Tamio; Otani, Minoru The Journal of Physical Chemistry C, Vol. 122, Issue 18 https://doi.org/10.1021/acs.jpcc.8b01979	journal	April 2018
Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective Faucher, Samuel; Aluru, Narayana; Bazant, Martin Z. The Journal of Physical Chemistry C, Vol. 123, Issue 35 https://doi.org/10.1021/acs.jpcc.9b02178	journal	May 2019
Effective Polarization in Pairwise Potentials at the Graphene–Electrolyte Interface Williams, Christopher D.; Dix, James; Troisi, Alessandro The Journal of Physical Chemistry Letters, Vol. 8, Issue 3 https://doi.org/10.1021/acs.jpclett.6b02783	journal	January 2017
Kinetic-Dominated Charging Mechanism within Representative Aqueous Electrolyte-based Electric Double-Layer Capacitors Yang, Huachao; Yang, Jinyuan; Bo, Zheng The Journal of Physical Chemistry Letters, Vol. 8, Issue 15 https://doi.org/10.1021/acs.jpclett.7b01525	journal	July 2017
Capacitance of Basal Plane and Edge-Oriented Highly Ordered Pyrolytic Graphite: Specific Ion Effects Iamprasertkun, Pawin; Hirunpinyopas, Wisit; Keerthi, Ashok The Journal of Physical Chemistry Letters, Vol. 10, Issue 3 https://doi.org/10.1021/acs.jpclett.8b03523	journal	January 2019
Capacitive Energy Storage in Nanostructured Carbon–Electrolyte Systems Simon, P.; Gogotsi, Y. Accounts of Chemical Research, Vol. 46, Issue 5 https://doi.org/10.1021/ar200306b	journal	June 2012
Effect of Ions on the Structure of Water: Structure Making and Breaking Marcus, Yizhak Chemical Reviews, Vol. 109, Issue 3 https://doi.org/10.1021/cr8003828	journal	March 2009
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin Jorgensen, William L.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 110, Issue 6 https://doi.org/10.1021/ja00214a001	journal	March 1988
Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor Largeot, Celine; Portet, Cristelle; Chmiola, John Journal of the American Chemical Society, Vol. 130, Issue 9 https://doi.org/10.1021/ja7106178	journal	March 2008
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations Kalluri, Raja Kirthi; Konatham, Deepthi; Striolo, Alberto The Journal of Physical Chemistry C, Vol. 115, Issue 28 https://doi.org/10.1021/jp203086x	journal	June 2011
Molecular Friction-Induced Electroosmotic Phenomena in Thin Neutral Nanotubes Vuković, Lela; Vokac, Elizabeth; Král, Petr The Journal of Physical Chemistry Letters, Vol. 5, Issue 12 https://doi.org/10.1021/jz500761s	journal	June 2014
Electrolytic Transport in Modified Carbon Nanotubes Joseph, Sony; Mashl, R. Jay; Jakobsson, Eric Nano Letters, Vol. 3, Issue 10 https://doi.org/10.1021/nl0346326	journal	October 2003
Anomalous Hydration Shell Order of Na ⁺ and K ⁺ inside Carbon Nanotubes Shao, Qing; Zhou, Jian; Lu, Linghong Nano Letters, Vol. 9, Issue 3 https://doi.org/10.1021/nl803044k	journal	March 2009
Origin of Giant Ionic Currents in Carbon Nanotube Channels Pang, Pei; He, Jin; Park, Jae Hyun ACS Nano, Vol. 5, Issue 9 https://doi.org/10.1021/nn202115s	journal	August 2011
Two-Dimensional Transition Metal Carbides Naguib, Michael; Mashtalir, Olha; Carle, Joshua ACS Nano, Vol. 6, Issue 2 https://doi.org/10.1021/nn204153h	journal	January 2012
Salt concentration and charging velocity determine ion charge storage mechanism in nanoporous supercapacitors Prehal, C.; Koczwara, C.; Amenitsch, H. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06612-4	journal	October 2018
Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes Shao, Qing; Huang, Liangliang; Zhou, Jian Physical Chemistry Chemical Physics, Vol. 10, Issue 14 https://doi.org/10.1039/b719033f	journal	January 2008
Advanced carbon aerogels for energy applications Biener, Juergen; Stadermann, Michael; Suss, Matthew Energy & Environmental Science, Vol. 4, Issue 3, p. 656-667 https://doi.org/10.1039/c0ee00627k	journal	January 2011
Novel insight into neutral medium as electrolyte for high-voltage supercapacitors Fic, Krzysztof; Lota, Grzegorz; Meller, Mikolaj Energy Environ. Sci., Vol. 5, Issue 2 https://doi.org/10.1039/c1ee02262h	journal	January 2012
Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model Kovalenko, Andriy; Hirata, Fumio The Journal of Chemical Physics, Vol. 110, Issue 20 https://doi.org/10.1063/1.478883	journal	May 1999
Electrolytic transport through a synthetic nanometer-diameter pore Ho, C.; Qiao, R.; Heng, J. B. Proceedings of the National Academy of Sciences, Vol. 102, Issue 30 https://doi.org/10.1073/pnas.0500796102	journal	July 2005
Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water McCaffrey, Debra L.; Nguyen, Son C.; Cox, Stephen J. Proceedings of the National Academy of Sciences, Vol. 114, Issue 51 https://doi.org/10.1073/pnas.1702760114	journal	August 2017
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Ion separation using a Y-junction carbon nanotube Park, Jae Hyun; Sinnott, Susan B.; Aluru, N. R. Nanotechnology, Vol. 17, Issue 3 https://doi.org/10.1088/0957-4484/17/3/046	journal	January 2006
First-Principles Molecular Dynamics at a Constant Electrode Potential Bonnet, Nicéphore; Morishita, Tetsuya; Sugino, Osamu Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/physrevlett.109.266101	journal	December 2012
Charge Inversion and Flow Reversal in a Nanochannel Electro-osmotic Flow Qiao, R.; Aluru, N. R. Physical Review Letters, Vol. 92, Issue 19 https://doi.org/10.1103/physrevlett.92.198301	journal	May 2004
Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Chmiola, J. Science, Vol. 313, Issue 5794 https://doi.org/10.1126/science.1132195	journal	September 2006
Translocation of Single-Stranded DNA Through Single-Walled Carbon Nanotubes Liu, H.; He, J.; Tang, J. Science, Vol. 327, Issue 5961 https://doi.org/10.1126/science.1181799	journal	December 2009
Water desalination via capacitive deionization: what is it and what can we expect from it? Suss, M. E.; Porada, S.; Sun, X. Cambridge : RSC Publ. https://doi.org/10.34657/8358	text	January 2015
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schroder, E. arXiv https://doi.org/10.48550/arxiv.cond-mat/0402105	text	January 2004
The Importance of Dehydration in Determining Ion Transport in Narrow Pores Richards, Laura A.; Schäfer, Andrea I.; Richards, Bryce S. Small, Vol. 8, Issue 11 https://doi.org/10.1002/smll.201102056	journal	March 2012
Molecular dynamics simulations of the electric double layer capacitance of graphene electrodes in mono-valent aqueous electrolytes Jiang, Gengping; Cheng, Chi; Li, Dan Nano Research, Vol. 9, Issue 1 https://doi.org/10.1007/s12274-015-0978-5	journal	January 2016
Carbons with narrow pore size distribution prepared by simultaneous carbonization and self-activation of tobacco stems and their application to supercapacitors Kleszyk, P.; Ratajczak, P.; Skowron, P. Carbon, Vol. 81 https://doi.org/10.1016/j.carbon.2014.09.043	journal	January 2015
Dual gas analysis of microporous carbons using 2D-NLDFT heterogeneous surface model and combined adsorption data of N2 and CO2 Jagiello, Jacek; Ania, Conchi; Parra, Jose B. Carbon, Vol. 91 https://doi.org/10.1016/j.carbon.2015.05.004	journal	September 2015
Consistency of carbon nanopore characteristics derived from adsorption of simple gases and 2D-NLDFT models. Advantages of using adsorption isotherms of oxygen (O2) at 77 K Jagiello, Jacek; Kenvin, Jeffrey Journal of Colloid and Interface Science, Vol. 542 https://doi.org/10.1016/j.jcis.2019.01.116	journal	April 2019
High surface area carbon aerogel monoliths with hierarchical porosity Baumann, Theodore F.; Worsley, Marcus A.; Han, T. Yong-Jin Journal of Non-Crystalline Solids, Vol. 354, Issue 29, p. 3513-3515 https://doi.org/10.1016/j.jnoncrysol.2008.03.006	journal	July 2008
Influences of ions and temperature on performance of carbon nano-particulates in supercapacitors with neutral aqueous electrolytes Chae, Jung Hoon; Chen, George Zheng Particuology, Vol. 15 https://doi.org/10.1016/j.partic.2013.02.008	journal	August 2014
Review on the science and technology of water desalination by capacitive deionization Porada, S.; Zhao, R.; van der Wal, A. Progress in Materials Science, Vol. 58, Issue 8 https://doi.org/10.1016/j.pmatsci.2013.03.005	journal	October 2013
Faradaic reactions in capacitive deionization (CDI) - problems and possibilities: A review Zhang, Changyong; He, Di; Ma, Jinxing Water Research, Vol. 128 https://doi.org/10.1016/j.watres.2017.10.024	journal	January 2018
Using Ultramicroporous Carbon for the Selective Removal of Nitrate with Capacitive Deionization Hawks, Steven A.; Cerón, Maira R.; Oyarzun, Diego I. Environmental Science & Technology, Vol. 53, Issue 18 https://doi.org/10.1021/acs.est.9b01374	journal	June 2019
Analysis of Lithium Insertion/Desorption Reaction at Interfaces between Graphite Electrodes and Electrolyte Solution Using Density Functional + Implicit Solvation Theory Haruyama, Jun; Ikeshoji, Tamio; Otani, Minoru The Journal of Physical Chemistry C, Vol. 122, Issue 18 https://doi.org/10.1021/acs.jpcc.8b01979	journal	April 2018
Critical Knowledge Gaps in Mass Transport through Single-Digit Nanopores: A Review and Perspective Faucher, Samuel; Aluru, Narayana; Bazant, Martin Z. The Journal of Physical Chemistry C, Vol. 123, Issue 35 https://doi.org/10.1021/acs.jpcc.9b02178	journal	May 2019
Effective Polarization in Pairwise Potentials at the Graphene–Electrolyte Interface Williams, Christopher D.; Dix, James; Troisi, Alessandro The Journal of Physical Chemistry Letters, Vol. 8, Issue 3 https://doi.org/10.1021/acs.jpclett.6b02783	journal	January 2017
Kinetic-Dominated Charging Mechanism within Representative Aqueous Electrolyte-based Electric Double-Layer Capacitors Yang, Huachao; Yang, Jinyuan; Bo, Zheng The Journal of Physical Chemistry Letters, Vol. 8, Issue 15 https://doi.org/10.1021/acs.jpclett.7b01525	journal	July 2017
Capacitance of Basal Plane and Edge-Oriented Highly Ordered Pyrolytic Graphite: Specific Ion Effects Iamprasertkun, Pawin; Hirunpinyopas, Wisit; Keerthi, Ashok The Journal of Physical Chemistry Letters, Vol. 10, Issue 3 https://doi.org/10.1021/acs.jpclett.8b03523	journal	January 2019
Connections Matter: On the Importance of Pore Percolation for Nanoporous Supercapacitors Vasilyev, Oleg A.; Kornyshev, Alexei A.; Kondrat, Svyatoslav ACS Applied Energy Materials, Vol. 2, Issue 8 https://doi.org/10.1021/acsaem.9b01069	journal	July 2019
Origins and Implications of Interfacial Capacitance Enhancements in C ₆₀ -Modified Graphene Supercapacitors Zhan, Cheng; Pham, Tuan Anh; Cerón, Maira R. ACS Applied Materials & Interfaces, Vol. 10, Issue 43 https://doi.org/10.1021/acsami.8b10349	journal	October 2018
Capacitive Energy Storage in Nanostructured Carbon–Electrolyte Systems Simon, P.; Gogotsi, Y. Accounts of Chemical Research, Vol. 46, Issue 5 https://doi.org/10.1021/ar200306b	journal	June 2012
Effect of Ions on the Structure of Water: Structure Making and Breaking Marcus, Yizhak Chemical Reviews, Vol. 109, Issue 3 https://doi.org/10.1021/cr8003828	journal	March 2009
The OPLS [optimized potentials for liquid simulations] potential functions for proteins, energy minimizations for crystals of cyclic peptides and crambin Jorgensen, William L.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 110, Issue 6 https://doi.org/10.1021/ja00214a001	journal	March 1988
Relation between the Ion Size and Pore Size for an Electric Double-Layer Capacitor Largeot, Celine; Portet, Cristelle; Chmiola, John Journal of the American Chemical Society, Vol. 130, Issue 9 https://doi.org/10.1021/ja7106178	journal	March 2008
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian Journal of the American Chemical Society, Vol. 118, Issue 45 https://doi.org/10.1021/ja9621760	journal	January 1996
Aqueous NaCl Solutions within Charged Carbon-Slit Pores: Partition Coefficients and Density Distributions from Molecular Dynamics Simulations Kalluri, Raja Kirthi; Konatham, Deepthi; Striolo, Alberto The Journal of Physical Chemistry C, Vol. 115, Issue 28 https://doi.org/10.1021/jp203086x	journal	June 2011
Molecular Friction-Induced Electroosmotic Phenomena in Thin Neutral Nanotubes Vuković, Lela; Vokac, Elizabeth; Král, Petr The Journal of Physical Chemistry Letters, Vol. 5, Issue 12 https://doi.org/10.1021/jz500761s	journal	June 2014
Electrolytic Transport in Modified Carbon Nanotubes Joseph, Sony; Mashl, R. Jay; Jakobsson, Eric Nano Letters, Vol. 3, Issue 10 https://doi.org/10.1021/nl0346326	journal	October 2003
Anomalous Hydration Shell Order of Na ⁺ and K ⁺ inside Carbon Nanotubes Shao, Qing; Zhou, Jian; Lu, Linghong Nano Letters, Vol. 9, Issue 3 https://doi.org/10.1021/nl803044k	journal	March 2009
Origin of Giant Ionic Currents in Carbon Nanotube Channels Pang, Pei; He, Jin; Park, Jae Hyun ACS Nano, Vol. 5, Issue 9 https://doi.org/10.1021/nn202115s	journal	August 2011
Two-Dimensional Transition Metal Carbides Naguib, Michael; Mashtalir, Olha; Carle, Joshua ACS Nano, Vol. 6, Issue 2 https://doi.org/10.1021/nn204153h	journal	January 2012
Materials for electrochemical capacitors Simon, Patrice; Gogotsi, Yury Nature Materials, Vol. 7, Issue 11 https://doi.org/10.1038/nmat2297	journal	November 2008
Metallic 1T phase MoS2 nanosheets as supercapacitor electrode materials Acerce, Muharrem; Voiry, Damien; Chhowalla, Manish Nature Nanotechnology, Vol. 10, Issue 4 https://doi.org/10.1038/nnano.2015.40	journal	March 2015
Salt concentration and charging velocity determine ion charge storage mechanism in nanoporous supercapacitors Prehal, C.; Koczwara, C.; Amenitsch, H. Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06612-4	journal	October 2018
Negative dielectric constant of water confined in nanosheets Sugahara, Akira; Ando, Yasunobu; Kajiyama, Satoshi Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-08789-8	journal	February 2019
Novel insight into neutral medium as electrolyte for high-voltage supercapacitors Fic, Krzysztof; Lota, Grzegorz; Meller, Mikolaj Energy Environ. Sci., Vol. 5, Issue 2 https://doi.org/10.1039/C1EE02262H	journal	January 2012
Water desalination via capacitive deionization: what is it and what can we expect from it? Suss, M. E.; Porada, S.; Sun, X. Energy & Environmental Science, Vol. 8, Issue 8 https://doi.org/10.1039/C5EE00519A	journal	January 2015
Molecular simulation study of temperature effect on ionic hydration in carbon nanotubes Shao, Qing; Huang, Liangliang; Zhou, Jian Physical Chemistry Chemical Physics, Vol. 10, Issue 14 https://doi.org/10.1039/b719033f	journal	January 2008
Advanced carbon aerogels for energy applications Biener, Juergen; Stadermann, Michael; Suss, Matthew Energy & Environmental Science, Vol. 4, Issue 3, p. 656-667 https://doi.org/10.1039/c0ee00627k	journal	January 2011
Unraveling the potential and pore-size dependent capacitance of slit-shaped graphitic carbon pores in aqueous electrolytes Kalluri, R. K.; Biener, M. M.; Suss, M. E. Physical Chemistry Chemical Physics, Vol. 15, Issue 7 https://doi.org/10.1039/c2cp43361c	journal	January 2013
Capacitive desalination with flow-through electrodes Suss, Matthew E.; Baumann, Theodore F.; Bourcier, William L. Energy & Environmental Science, Vol. 5, Issue 11 https://doi.org/10.1039/c2ee21498a	journal	January 2012
Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model Kovalenko, Andriy; Hirata, Fumio The Journal of Chemical Physics, Vol. 110, Issue 20 https://doi.org/10.1063/1.478883	journal	May 1999
Electrolytic transport through a synthetic nanometer-diameter pore Ho, C.; Qiao, R.; Heng, J. B. Proceedings of the National Academy of Sciences, Vol. 102, Issue 30 https://doi.org/10.1073/pnas.0500796102	journal	July 2005
Mechanism of ion adsorption to aqueous interfaces: Graphene/water vs. air/water McCaffrey, Debra L.; Nguyen, Son C.; Cox, Stephen J. Proceedings of the National Academy of Sciences, Vol. 114, Issue 51 https://doi.org/10.1073/pnas.1702760114	journal	August 2017
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
A grid-based Bader analysis algorithm without lattice bias Tang, W.; Sanville, E.; Henkelman, G. Journal of Physics: Condensed Matter, Vol. 21, Issue 8 https://doi.org/10.1088/0953-8984/21/8/084204	journal	January 2009
Ion separation using a Y-junction carbon nanotube Park, Jae Hyun; Sinnott, Susan B.; Aluru, N. R. Nanotechnology, Vol. 17, Issue 3 https://doi.org/10.1088/0957-4484/17/3/046	journal	January 2006
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Vanderbilt, David Physical Review B, Vol. 41, Issue 11, p. 7892-7895 https://doi.org/10.1103/PhysRevB.41.7892	journal	April 1990
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach Otani, M.; Sugino, O. Physical Review B, Vol. 73, Issue 11 https://doi.org/10.1103/PhysRevB.73.115407	journal	March 2006
Improved modeling of electrified interfaces using the effective screening medium method Hamada, Ikutaro; Sugino, Osamu; Bonnet, Nicéphore Physical Review B, Vol. 88, Issue 15 https://doi.org/10.1103/PhysRevB.88.155427	journal	October 2013
Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory Nishihara, S.; Otani, M. Physical Review B, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevB.96.115429	journal	September 2017
First-Principles Molecular Dynamics at a Constant Electrode Potential Bonnet, Nicéphore; Morishita, Tetsuya; Sugino, Osamu Physical Review Letters, Vol. 109, Issue 26 https://doi.org/10.1103/PhysRevLett.109.266101	journal	December 2012
Charge Inversion and Flow Reversal in a Nanochannel Electro-osmotic Flow Qiao, R.; Aluru, N. R. Physical Review Letters, Vol. 92, Issue 19 https://doi.org/10.1103/PhysRevLett.92.198301	journal	May 2004
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Anomalous Increase in Carbon Capacitance at Pore Sizes Less Than 1 Nanometer Chmiola, J. Science, Vol. 313, Issue 5794 https://doi.org/10.1126/science.1132195	journal	September 2006
Translocation of Single-Stranded DNA Through Single-Walled Carbon Nanotubes Liu, H.; He, J.; Tang, J. Science, Vol. 327, Issue 5961 https://doi.org/10.1126/science.1181799	journal	December 2009
Salt concentration and charging velocity determine ion charge storage mechanism in nanoporous supercapacitors Prehal, Christian; Koczwara, Christian; Amenitsch, Heinz Universität des Saarlandes https://doi.org/10.22028/d291-28915	collection	January 2018
Water desalination via capacitive deionization: what is it and what can we expect from it? Suss, M. E.; Porada, S.; Sun, X. Cambridge : Royal Society of Chemistry https://doi.org/10.34657/1713	null	January 2015
Review on the science and technology of water desalination by capacitive deionization Presser, Volker; Porada, S.; Zhao, R. Amsterdam : Elsevier https://doi.org/10.34657/4972	other	January 2013

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