Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries

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dc.contributor.author Bhatt, Mahesh Datt
dc.contributor.author O'Dwyer, Colm
dc.date.accessioned 2018-05-16T11:02:03Z
dc.date.available 2018-05-16T11:02:03Z
dc.date.issued 2013-12-25
dc.identifier.citation Bhatt, M. D. and O'Dwyer, C. (2014) 'Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries', Current Applied Physics, 14(3), pp. 349-354. doi: 10.1016/j.cap.2013.12.010 en
dc.identifier.volume 14 en
dc.identifier.issued 3 en
dc.identifier.startpage 349 en
dc.identifier.endpage 354 en
dc.identifier.issn 1567-1739
dc.identifier.uri http://www.sciencedirect.com/science/article/pii/S1567173913004513
dc.identifier.uri http://hdl.handle.net/10468/6121
dc.identifier.doi 10.1016/j.cap.2013.12.010
dc.description.abstract The density functional theory (DFT) calculations have been performed to investigate the interaction of Li+ with various organic solvents widely used as Li ion rechargeable battery electrolytes such as ethylene carbonate (EC), propylene carbonate (PC), dimethyl carbonate (DMC), diethyl carbonate (DEC), ethyl methyl carbonate (EMC); and their EC-based binary mixtures at the level of B3LYP/6-31G (d). The interaction of Li+ with these solvents has been calculated in terms of electronic structures of clusters of the mixtures of organic solvents including a lithium ion. The main objective of our investigation is to help in understanding a stable and enhancing ionic transfer at graphite/electrolyte interface assisted by the mixtures of the solvents. The calculated results favor the stability of EC-based binary mixtures and high EC-content binary mixture systems. In infrared (IR) vibrational spectra, the IR active modes of the solvent show significant changes due to the cation-solvent interaction. en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher Elsevier en
dc.rights © 2013 Elsevier B.V. All rights reserved. This manuscript version is made available under the CC-BY-NC-ND 4.0 license. en
dc.rights.uri http://creativecommons.org/licenses/by-nc-nd/4.0/ en
dc.subject Lithium ion battery en
dc.subject Electrolytes en
dc.subject Solvent en
dc.subject SEI layer en
dc.subject Electronic structure en
dc.title Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Colm O'Dwyer, Chemistry, University College Cork, Cork, Ireland. +353-21-490-3000 Email: c.odwyer@ucc.ie en
dc.internal.availability Full text available en
dc.date.updated 2018-05-03T11:24:44Z
dc.description.version Accepted Version en
dc.internal.rssid 241507123
dc.description.status Peer reviewed en
dc.identifier.journaltitle Current Applied Physics en
dc.internal.copyrightchecked Yes en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress c.odwyer@ucc.ie en


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© 2013 Elsevier B.V. All rights reserved. This manuscript version is made available under the CC-BY-NC-ND 4.0 license. Except where otherwise noted, this item's license is described as © 2013 Elsevier B.V. All rights reserved. This manuscript version is made available under the CC-BY-NC-ND 4.0 license.
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