The role of carbonate and sulfite additives in propylene carbonate-based electrolytes on the formation of SEI layers at graphitic Li-ion battery anodes

Simple item page
dc.contributor.authorBhatt, Mahesh Datt
dc.contributor.authorO'Dwyer, Colm
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderSeventh Framework Programmeen
dc.contributor.funderHigher Education Authorityen
dc.date.accessioned2018-05-15T11:27:09Z
dc.date.available2018-05-15T11:27:09Z
dc.date.issued2014-06-21
dc.date.updated2018-05-03T10:55:12Z
dc.description.abstractDensity functional theory (DFT) was used to investigate the effect of electrolyte additives such as vinylene carbonate (VC), vinyl ethylene carbonate (VEC), vinyl ethylene sulfite (VES), and ethylene sulfite (ES) in propylene carbonate (PC)-based Li-ion battery electrolytes on SEI formation at graphitic anodes. The higher desolvation energy of PC limits Li+ intercalation into graphite compared to solvated Li+ in EC. Li+(PC)3 clusters are found to be unstable with graphite intercalation compounds and become structurally deformed, preventing decomposition mechanisms and associated SEI formation in favor of co-intercalation that leads to exfoliation. DFT calculations demonstrate that the reduction decomposition of PC and electrolyte additives is such that the first electron reduction energies scale as ES > VES > VEC >PC. The second electron reduction follows ES > VES > VEC > VC > PC. The reactivity of the additives under consideration follows ES > VES > VEC > VC. The data demonstrate the supportive role of certain additives, particularly sulfites, in PC-based electrolytes for SEI film formation and stable cycling at graphitic carbon-based Li-ion battery anodes without exfoliation or degradation of the anode structure.en
dc.description.sponsorshipScience Foundation Ireland (SFI) and the Higher Education Authority (Irish Center for High End Computing (ICHEC))en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationBhatt, M. D. and O’Dwyer, C. (2014) 'The Role of Carbonate and Sulfite Additives in Propylene Carbonate-Based Electrolytes on the Formation of SEI Layers at Graphitic Li-Ion Battery Anodes', Journal of The Electrochemical Society, 161(9), pp. A1415-A1421. doi: 10.1149/2.0931409jesen
dc.identifier.doi10.1149/2.0931409jes
dc.identifier.endpageA1421en
dc.identifier.issn0013-4651
dc.identifier.issued9en
dc.identifier.journaltitleJournal of the Electrochemical Societyen
dc.identifier.startpageA1415en
dc.identifier.urihttps://hdl.handle.net/10468/6107
dc.identifier.volume161en
dc.language.isoenen
dc.publisherElectrochemical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP1::NMP/314508/EU/STable high-capacity lithium-Air Batteries with Long cycle life for Electric cars/STABLEen
dc.relation.urihttp://jes.ecsdl.org/content/161/9/A1415.full.pdf+html
dc.rights© The Author(s) 2014. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution Non-Commercial No Derivatives 4.0 License (CC BY-NC-ND, http://creativecommons.org/licenses/by-nc-nd/4.0/), which permits non-commercial reuse, distribution, and reproduction in any medium, provided the original work is not changed in any way and is properly cited. For permission for commercial reuse, please email: oa@electrochem.org. [DOI: 10.1149/2.0931409jes] All rights reserved.en
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/en
dc.subjectLithiumen
dc.subjectAnodesen
dc.subjectCarbonationen
dc.subjectDecompositionen
dc.subjectDensity functional theoryen
dc.subjectElectric batteriesen
dc.subjectElectrolytesen
dc.subjectEthyleneen
dc.subjectIntercalationen
dc.subjectLithium batteriesen
dc.subjectSeebeck effecten
dc.subjectCarbonate-based electrolytesen
dc.subjectDecomposition mechanismen
dc.subjectElectrolyte additivesen
dc.subjectLi-ion battery electrolytesen
dc.subjectPc-based electrolytesen
dc.subjectPropylene carbonateen
dc.subjectReduction decompositionsen
dc.subjectVinylene carbonatesen
dc.titleThe role of carbonate and sulfite additives in propylene carbonate-based electrolytes on the formation of SEI layers at graphitic Li-ion battery anodesen
dc.typeArticle (peer-reviewed)en
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
J._Electrochem._Soc.-2014-Bhatt-A1415-21-1.pdf
Size:
590.54 KB
Format:
Adobe Portable Document Format
Description:
Published version
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
2.71 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Chemistry - Journal Articles
Tyndall National Institute - Journal Articles