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Title: Computational Insights into Materials and Interfaces for Capacitive Energy Storage

Abstract

Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO 2 . We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.

Authors:
 [1];  [2];  [3];  [3];  [4];  [5];  [6];  [3];  [1];  [7]
+ Show Author Affiliations
  1. Department of Chemistry, University of California, Riverside CA 92521 United States
  2. Department of Chemical and Environmental Engineering, University of California, Riverside California 92521 United States, State Key Laboratory of Chemical Engineering, East China University of Science and Technology, Shanghai 200237 P. R. China
  3. Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville Tennessee 37235 United States
  4. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge Tennessee 37831 United States
  5. Department of Chemical and Environmental Engineering, University of California, Riverside California 92521 United States
  6. Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge Tennessee 37831 United States, Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge Tennessee 37831 United States
  7. Chemcial Sciences Division, Oak Ridge National Laboratory, Oak Ridge Tennessee 37831 United States
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
Vanderbilt Univ., Nashville, TN (United States); East China Univ. of Science and Technology, Shanghai (China)
OSTI Identifier:
1352692
Alternate Identifier(s):
OSTI ID: 1352693; OSTI ID: 1376438
Grant/Contract Number:  
AC02-05CH11231; AC05-00OR22725
Resource Type:
Published Article
Journal Name:
Advanced Science
Additional Journal Information:
Journal Name: Advanced Science; Journal ID: ISSN 2198-3844
Publisher:
Wiley
Country of Publication:
Germany
Language:
English
Subject:
25 ENERGY STORAGE; electric double layers; electrolytes; joint density functional theory; molecular simulations; porous materials; supercapacitors

Citation Formats

Zhan, Cheng, Lian, Cheng, Zhang, Yu, Thompson, Matthew W., Xie, Yu, Wu, Jianzhong, Kent, Paul R. C., Cummings, Peter T., Jiang, De-en, and Wesolowski, David J. Computational Insights into Materials and Interfaces for Capacitive Energy Storage. Germany: N. p., 2017. Web. doi:10.1002/advs.201700059.
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Zhan, Cheng, Lian, Cheng, Zhang, Yu, Thompson, Matthew W., Xie, Yu, Wu, Jianzhong, Kent, Paul R. C., Cummings, Peter T., Jiang, De-en, & Wesolowski, David J. Computational Insights into Materials and Interfaces for Capacitive Energy Storage. Germany. https://doi.org/10.1002/advs.201700059
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Zhan, Cheng, Lian, Cheng, Zhang, Yu, Thompson, Matthew W., Xie, Yu, Wu, Jianzhong, Kent, Paul R. C., Cummings, Peter T., Jiang, De-en, and Wesolowski, David J. Mon . "Computational Insights into Materials and Interfaces for Capacitive Energy Storage". Germany. https://doi.org/10.1002/advs.201700059.
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@article{osti_1352692,
title = {Computational Insights into Materials and Interfaces for Capacitive Energy Storage},
author = {Zhan, Cheng and Lian, Cheng and Zhang, Yu and Thompson, Matthew W. and Xie, Yu and Wu, Jianzhong and Kent, Paul R. C. and Cummings, Peter T. and Jiang, De-en and Wesolowski, David J.},
abstractNote = {Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO 2 . We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.},
doi = {10.1002/advs.201700059},
journal = {Advanced Science},
number = ,
volume = ,
place = {Germany},
year = {Mon Apr 24 00:00:00 EDT 2017},
month = {Mon Apr 24 00:00:00 EDT 2017}
}
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  • The Journal of Physical Chemistry C, Vol. 117, Issue 11
  • DOI: 10.1021/jp312490q

Molecular Insights into the Complex Relationship between Capacitance and Pore Morphology in Nanoporous Carbon-based Supercapacitors
journal, December 2016

  • Pak, Alexander J.; Hwang, Gyeong S.
  • ACS Applied Materials & Interfaces, Vol. 8, Issue 50
  • DOI: 10.1021/acsami.6b11192

Redox Deposition of Nanoscale Metal Oxides on Carbon for Next-Generation Electrochemical Capacitors
journal, March 2012

  • Sassin, Megan B.; Chervin, Christopher N.; Rolison, Debra R.
  • Accounts of Chemical Research, Vol. 46, Issue 5
  • DOI: 10.1021/ar2002717

A “counter-charge layer in generalized solvents” framework for electrical double layers in neat and hybrid ionic liquid electrolytes
journal, January 2011

  • Feng, Guang; Huang, Jingsong; Sumpter, Bobby G.
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 32
  • DOI: 10.1039/c1cp21428d

Highly confined ions store charge more efficiently in supercapacitors
journal, October 2013

  • Merlet, C.; Péan, C.; Rotenberg, B.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3701

Binary Ionic Liquid Mixtures for Supercapacitor Applications
journal, August 2014

Atomic-Scale Analysis of the RuO 2 /Water Interface under Electrochemical Conditions
journal, April 2016

  • Watanabe, Eriko; Rossmeisl, Jan; Björketun, Mårten E.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 15
  • DOI: 10.1021/acs.jpcc.5b12448

Dielectric constant of water at high electric fields: Molecular dynamics study
journal, April 1999

  • Yeh, In-Chul; Berkowitz, Max L.
  • The Journal of Chemical Physics, Vol. 110, Issue 16
  • DOI: 10.1063/1.478698

Simulating polarizable molecular ionic liquids with Drude oscillators
journal, October 2010

  • Schröder, Christian; Steinhauser, Othmar
  • The Journal of Chemical Physics, Vol. 133, Issue 15
  • DOI: 10.1063/1.3493689

Influence of solvation on the structural and capacitive properties of electrical double layer capacitors
journal, July 2013

Metallic Few-Layered VS 2 Ultrathin Nanosheets: High Two-Dimensional Conductivity for In-Plane Supercapacitors
journal, November 2011

  • Feng, Jun; Sun, Xu; Wu, Changzheng
  • Journal of the American Chemical Society, Vol. 133, Issue 44
  • DOI: 10.1021/ja207176c

Comparing reduced partial charge models with polarizable simulations of ionic liquids
journal, January 2012

  • Schröder, Christian
  • Physical Chemistry Chemical Physics, Vol. 14, Issue 9
  • DOI: 10.1039/c2cp23329k

Ab initio molecular dynamics study of the Helmholtz layer formed on solid–liquid interfaces and its capacitance
journal, January 2013

Molecular Dynamics Simulation Study of the Capacitive Performance of a Binary Mixture of Ionic Liquids near an Onion-like Carbon Electrode
journal, August 2012

  • Li, Song; Feng, Guang; Fulvio, Pasquale F.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 17
  • DOI: 10.1021/jz3009387

Non-Faradaic Energy Storage by Room Temperature Ionic Liquids in Nanoporous Electrodes
journal, May 2015

Hydrogen functionalisation of transition metal dichalcogenide monolayers from first principles
journal, January 2017

Charge-transfer model for carbonaceous electrodes in polar environments
journal, April 2011

Sur la constitution de la charge électrique à la surface d'un électrolyte
journal, January 1910

Detailed structural models for activated carbons from molecular simulation
journal, October 2009

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields
journal, January 2015

  • Salanne, Mathieu
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 22
  • DOI: 10.1039/C4CP05550K

Computational characterization of lightweight multilayer MXene Li-ion battery anodes
journal, January 2016

  • Ashton, Michael; Hennig, Richard G.; Sinnott, Susan B.
  • Applied Physics Letters, Vol. 108, Issue 2
  • DOI: 10.1063/1.4939745

Electrochemistry at the Edge of a Single Graphene Layer in a Nanopore
journal, December 2012

  • Banerjee, Shouvik; Shim, Jiwook; Rivera, Jose
  • ACS Nano, Vol. 7, Issue 1
  • DOI: 10.1021/nn305400n

Quantum Effects on the Capacitance of Graphene-Based Electrodes
journal, September 2015

  • Zhan, Cheng; Neal, Justin; Wu, Jianzhong
  • The Journal of Physical Chemistry C, Vol. 119, Issue 39
  • DOI: 10.1021/acs.jpcc.5b05930

Boron Supercapacitors
journal, November 2016

Increasing Energy Storage in Electrochemical Capacitors with Ionic Liquid Electrolytes and Nanostructured Carbon Electrodes
journal, August 2013

  • Vatamanu, Jenel; Hu, Zongzhi; Bedrov, Dmitry
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 17
  • DOI: 10.1021/jz401472c

3D Aperiodic Hierarchical Porous Graphitic Carbon Material for High-Rate Electrochemical Capacitive Energy Storage
journal, January 2008

  • Wang, Da-Wei; Li, Feng; Liu, Min
  • Angewandte Chemie International Edition, Vol. 47, Issue 2
  • DOI: 10.1002/anie.200702721

Molecular Dynamics Simulation of Ionic Liquids:  The Effect of Electronic Polarizability
journal, August 2004

  • Yan, Tianying; Burnham, Christian J.; Del Pópolo, Mario G.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 32
  • DOI: 10.1021/jp047619y

Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study
journal, January 2015

  • Paschek, Dietmar; Golub, Benjamin; Ludwig, Ralf
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 13
  • DOI: 10.1039/C4CP05432F

Spicing up continuum solvation models with SaLSA: The spherically averaged liquid susceptibility ansatz
journal, February 2015

  • Sundararaman, Ravishankar; Schwarz, Kathleen A.; Letchworth-Weaver, Kendra
  • The Journal of Chemical Physics, Vol. 142, Issue 5
  • DOI: 10.1063/1.4906828

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids
journal, November 2016

  • Lian, Cheng; Zhao, Shuangliang; Liu, Honglai
  • The Journal of Chemical Physics, Vol. 145, Issue 20
  • DOI: 10.1063/1.4968037

Boosting the Performance of Ionic-Liquid-Based Supercapacitors with Polar Additives
journal, October 2016

Structural ordering transitions in ionic liquids mixtures
journal, August 2015

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
journal, August 2009

  • Borodin, Oleg
  • The Journal of Physical Chemistry B, Vol. 113, Issue 33
  • DOI: 10.1021/jp905220k

Charge storage mechanism of nanostructured anhydrous and hydrous ruthenium-based oxides
journal, December 2006

Double-Layer in Ionic Liquids:  Paradigm Change?
journal, May 2007

  • Kornyshev, Alexei A.
  • The Journal of Physical Chemistry B, Vol. 111, Issue 20
  • DOI: 10.1021/jp067857o
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