Computational Insights into Materials and Interfaces for Capacitive Energy Storage

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.

doi:10.1002/advs.201700059

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

Journal Article · Mon Apr 24 00:00:00 EDT 2017 · Advanced Science

DOI:https://doi.org/10.1002/advs.201700059· OSTI ID:1352692

Zhan, Cheng ^[1]; Lian, Cheng ^[2]; Zhang, Yu ^[3]; Thompson, Matthew W. ^[3]; Xie, Yu ^[4]; Wu, Jianzhong ^[5]; Kent, Paul R. C. ^[6]; Cummings, Peter T. ^[3]; Jiang, De-en ^[1]; Wesolowski, David J. ^[7]

Department of Chemistry, University of California, Riverside CA 92521 United States
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
Department of Chemical and Biomolecular Engineering, Vanderbilt University, Nashville Tennessee 37235 United States
Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge Tennessee 37831 United States
Department of Chemical and Environmental Engineering, University of California, Riverside California 92521 United States
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
Chemcial Sciences Division, Oak Ridge National Laboratory, Oak Ridge Tennessee 37831 United States

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.

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

Contributing Organization:: Vanderbilt Univ., Nashville, TN (United States); East China Univ. of Science and Technology, Shanghai (China)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725

OSTI ID:: 1352692

Alternate ID(s):: OSTI ID: 1352693; OSTI ID: 1376438

Journal Information:: Advanced Science, Journal Name: Advanced Science; ISSN 2198-3844

Publisher:: WileyCopyright Statement

Country of Publication:: Germany

Language:: English

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Cited by: 160 works

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