Zhan, C;
Lian, C;
Zhang, Y;
Thompson, MW;
Xie, Y;
Wu, J;
Kent, PRC;
... Wesolowski, DJ; + view all
(2017)
Computational Insights into Materials and Interfaces for Capacitive Energy Storage.
Advanced Science
, 4
(7)
, Article 1700059. 10.1002/advs.201700059.
Preview |
Text
Zhan_et_al-2017-Advanced_Science.pdf - Published Version Download (7MB) | Preview |
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 RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.
| Type: | Article |
|---|---|
| Title: | Computational Insights into Materials and Interfaces for Capacitive Energy Storage |
| Location: | Germany |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/advs.201700059 |
| Publisher version: | http://doi.org/10.1002/advs.201700059 |
| Language: | English |
| Additional information: | © 2017 The Authors. Published by WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
| Keywords: | Electric double layers, electrolytes, joint density functional theory, molecular simulations, porous materials, supercapacitors |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10040322 |
Archive Staff Only
 |
View Item |
