A review of molecular modelling of electric double layer capacitors

Burt, Ryan, Birkett, Greg and Zhao, X. S. (2014) A review of molecular modelling of electric double layer capacitors. Physical Chemistry Chemical Physics, 16 14: 6519-6538. doi:10.1039/c3cp55186e

Author Burt, Ryan
Birkett, Greg
Zhao, X. S.
Title A review of molecular modelling of electric double layer capacitors
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
Publication date 2014-04-14
Year available 2014
Sub-type Critical review of research, literature review, critical commentary
DOI 10.1039/c3cp55186e
Open Access Status Not yet assessed
Volume 16
Issue 14
Start page 6519
End page 6538
Total pages 20
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Language eng
Subject 1606 Political Science
3100 Physics and Astronomy
Abstract Electric double-layer capacitors are a family of electrochemical energy storage devices that offer a number of advantages, such as high power density and long cyclability. In recent years, research and development of electric double-layer capacitor technology has been growing rapidly, in response to the increasing demand for energy storage devices from emerging industries, such as hybrid and electric vehicles, renewable energy, and smart grid management. The past few years have witnessed a number of significant research breakthroughs in terms of novel electrodes, new electrolytes, and fabrication of devices, thanks to the discovery of innovative materials (e.g. graphene, carbide-derived carbon, and templated carbon) and the availability of advanced experimental and computational tools. However, some experimental observations could not be clearly understood and interpreted due to limitations of traditional theories, some of which were developed more than one hundred years ago. This has led to significant research efforts in computational simulation and modelling, aimed at developing new theories, or improving the existing ones to help interpret experimental results. This review article provides a summary of research progress in molecular modelling of the physical phenomena taking place in electric double-layer capacitors. An introduction to electric double-layer capacitors and their applications, alongside a brief description of electric double layer theories, is presented first. Second, molecular modelling of ion behaviours of various electrolytes interacting with electrodes under different conditions is reviewed. Finally, key conclusions and outlooks are given. Simulations on comparing electric double-layer structure at planar and porous electrode surfaces under equilibrium conditions have revealed significant structural differences between the two electrode types, and porous electrodes have been shown to store charge more efficiently. Accurate electrolyte and electrode models which account for polarisation effects are critical for future simulations which will consider more complex electrode geometries, particularly for the study of dynamics of electrolyte transport, where the exclusion of electrode polarisation leads to significant artefacts.
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Q-Index Code C1
Q-Index Status Confirmed Code
Grant ID FT100100879
Institutional Status UQ

Document type: Journal Article
Sub-type: Critical review of research, literature review, critical commentary
Collections: School of Chemical Engineering Publications
Official 2015 Collection
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Citation counts: TR Web of Science Citation Count  Cited 60 times in Thomson Reuters Web of Science Article | Citations
Scopus Citation Count Cited 63 times in Scopus Article | Citations
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