A review of molecular modelling of electric double layer capacitors
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...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 16; no. 14; pp. 6519 - 6538 |
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| Main Authors | , , |
| Format | Journal Article |
| Language | English |
| Published |
England
14.04.2014
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| Subjects | |
| Online Access | Get full text |
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| Summary: | 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.
A comprehensive review of molecular simulations of electric double-layer capacitors using various electrolyte types at porous and non-porous electrodes. |
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| Bibliography: | X. S. Zhao received his PhD in Chemical Engineering from The University of Queensland (UQ) in 1999. He then worked as a UQ Postdoctoral Research Fellow at the same university. He joined the Department of Chemical and Biomolecular Engineering, National University of Singapore, as an Assistant Professor in 2001, and then was promoted to Associate Professor in 2006. In 2010, he was awarded an Australian Research Council Future Fellow, and appointed as a full professor by UQ. He took up the appointment and joined School of Chemical Engineering of UQ to lead a research program of Clean Energy and Water Research. Professor Zhao's research focuses on porous materials for emerging applications. His current research projects include porous carbon and graphene electrodes for supercapacitors and lithium-ion batteries, experimental and computational study on charge storage mechanism and transport behavior in nanoporous carbon electrodes, photocatalysis for detoxification and disinfection, and colloidal photonic crystals and macroporous materials. Dr Greg Birkett is a lecturer in Chemical Engineering at the University of Queensland. His research interests are in molecular scale modelling of surface phenomena. This ranges from high pressure gas adsorption for energy storage and gas separation to the impact of ions on the surface properties of aqueous solutions. He has published in a number of journals and has been a chief investigator on projects worth in excess of $1.5 million from the Australian Research Council and industry. His current interest in capacitors is in their multi-scale optimisation through solid structure and solution properties. Ryan Burt received his Bachelor of Chemical and Process Engineering with Honours from The University of Canterbury, New Zealand in 2012. He joined the department of Chemical Engineering, University of Queensland, Australia in 2013 as a PhD student under the supervision of Professor X. S. Zhao and Dr Greg Birkett. His current research project focuses on molecular dynamics simulations of ionic liquids inside nanoporous carbon electrodes for electric double-layer applications. ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 ObjectType-Article-2 ObjectType-Feature-1 |
| ISSN: | 1463-9076 1463-9084 1463-9084 |
| DOI: | 10.1039/c3cp55186e |