Density functional theory calculations for ethylene carbonate-based binary electrolyte mixtures in lithium ion batteries
| 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.date.updated | 2018-05-03T11:24:44Z | |
| 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.description.status | Peer reviewed | en |
| dc.description.version | Accepted Version | en |
| dc.format.mimetype | application/pdf | en |
| 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.doi | 10.1016/j.cap.2013.12.010 | |
| dc.identifier.endpage | 354 | en |
| dc.identifier.issn | 1567-1739 | |
| dc.identifier.issued | 3 | en |
| dc.identifier.journaltitle | Current Applied Physics | en |
| dc.identifier.startpage | 349 | en |
| dc.identifier.uri | http://www.sciencedirect.com/science/article/pii/S1567173913004513 | |
| dc.identifier.uri | https://hdl.handle.net/10468/6121 | |
| dc.identifier.volume | 14 | 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 |
