Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes

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dc.contributor.author Bhatt, Mahesh Datt
dc.contributor.author O'Dwyer, Colm
dc.date.accessioned 2016-01-26T13:37:06Z
dc.date.available 2016-01-26T13:37:06Z
dc.date.issued 2015-01-14
dc.identifier.citation Bhatt, M. D. and O'Dwyer, C. (2015) 'Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes', Physical Chemistry Chemical Physics, 17(7), pp. 4799-4844. doi: 10.1039/C4CP05552G en
dc.identifier.volume 17 en
dc.identifier.issued 7 en
dc.identifier.startpage 4799 en
dc.identifier.endpage 4844 en
dc.identifier.issn 1463-9076
dc.identifier.uri http://hdl.handle.net/10468/2218
dc.identifier.doi 10.1039/C4CP05552G
dc.description.abstract There is an increasing worldwide demand for high energy density batteries. In recent years, rechargeable Li-ion batteries have become important power sources, and their performance gains are driving the adoption of electrical vehicles (EV) as viable alternatives to combustion engines. The exploration of new Li-ion battery materials is an important focus of materials scientists and computational physicists and chemists throughout the world. The practical applications of Li-ion batteries and emerging alternatives may not be limited to portable electronic devices and circumventing hurdles that include range anxiety and safety among others, to their widespread adoption in EV applications in the future requires new electrode materials and a fuller understanding of how the materials and the electrolyte chemistries behave. Since this field is advancing rapidly and attracting an increasing number of researchers, it is crucial to summarise the current progress and the key scientific challenges related to Li-ion batteries from theoretical point of view. Computational prediction of ideal compounds is the focus of several large consortia, and a leading methodology in designing materials and electrolytes optimized for function, including those for Li-ion batteries. In this Perspective, we review the key aspects of Li-ion batteries from theoretical perspectives: the working principles of Li-ion batteries, the cathodes, anodes, and electrolyte solutions that are the current state of the art, and future research directions for advanced Li-ion batteries based on computational materials and electrolyte design. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Royal Society of Chemistry en
dc.relation.uri http://pubs.rsc.org/en/content/articlelanding/2015/cp/c4cp05552g en
dc.rights © 2015, the Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. en
dc.rights.uri http://creativecommons.org/licenses/by/3.0/ en
dc.subject Density-Functional Theory en
dc.subject Rechargeable Lithium Batteries en
dc.subject Carbonate-Based Electrolytes en
dc.subject Electrical Energy-Storage en
dc.subject X-Ray-Absorption en
dc.subject Nonaqueous Liquid Electrolytes en
dc.subject Understand Surface-Chemistry en
dc.subject Ab-Initio Calculations en
dc.subject Thin-Film Electrode en
dc.subject Cathode Materials en
dc.title Recent progress in theoretical and computational investigations of Li-ion battery materials and electrolytes en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Colm O'Dwyer, Department of Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: c.odwyer@ucc.ie en
dc.internal.availability Full text available en
dc.description.version Published Version en
dc.internal.rssid 286549223
dc.contributor.funder Seventh Framework Programme
dc.contributor.funder European Commission
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Chemistry, Chemical Physics en
dc.internal.IRISemailaddress ctosull@ucc.ie en
dc.internal.IRISemailaddress c.odwyer@ucc.ie en
dc.relation.project info:eu-repo/grantAgreement/EC/FP7::SP1::NMP/314508/EU/STable high-capacity lithium-Air Batteries with Long cycle life for Electric cars/STABLE


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© 2015, the Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Except where otherwise noted, this item's license is described as © 2015, the Authors. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
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