eprintid: 10199828
rev_number: 7
eprint_status: archive
userid: 699
dir: disk0/10/19/98/28
datestamp: 2024-11-08 09:28:08
lastmod: 2024-11-08 09:28:08
status_changed: 2024-11-08 09:28:08
type: article
metadata_visibility: show
sword_depositor: 699
creators_name: Gao, Jingqi
creators_name: He, Ruitian
creators_name: Luo, Kai H
title: Comparative study of the reductive decomposition reaction of ethylene carbonate in lithium battery electrolyte: a ReaxFF molecular dynamics study
ispublished: pub
divisions: UCL
divisions: B04
divisions: F45
note: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence, https://creativecommons.org/licenses/by/3.0/.
abstract: Electrolyte decomposition and subsequent solid electrolyte interphase (SEI) are considered to be the primary cause of degradation of lithium batteries. We investigate the multiple factors that can affect the reductive decomposition pathways of ethylene carbonate (EC) and SEI formation using reactive molecular dynamics. Our simulations reveal the effects of lithium concentration, simulation temperature, and the imposition of external electric field on the decomposition reaction and pathways, respectively. The comparative results reveal the increasing lithium concentration has a strong influence on EC decomposition and its pathway at each temperature. Also, the increasing temperature and imposition of an external electric field have been found to non-electrochemically and electrochemically modify the decomposition pathways of EC. This study provides insights into not only the SEI chemistry in Li-ion batteries but also that in lithium metal batteries, which can potentially contribute to the design and optimisation of future novel battery materials and electrolyte solutions.
date: 2024-09-07
date_type: published
publisher: ROYAL SOC CHEMISTRY
official_url: http://dx.doi.org/10.1039/d3cp05626k
oa_status: green
full_text_type: pub
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_id: 2306156
doi: 10.1039/d3cp05626k
medium: Electronic
lyricists_name: Luo, Kai
lyricists_id: KLUOX54
actors_name: Luo, Kai
actors_id: KLUOX54
actors_role: owner
funding_acknowledgements: EP/T015233/1 [UK Engineering and Physical Sciences Research Council]; EP/X035875/1 [UK Engineering and Physical Sciences Research Council]
full_text_status: public
publication: Physical Chemistry Chemical Physics
volume: 26
number: 33
pagerange: 22189-22207
pages: 19
event_location: England
issn: 1463-9076
citation:        Gao, Jingqi;    He, Ruitian;    Luo, Kai H;      (2024)    Comparative study of the reductive decomposition reaction of ethylene carbonate in lithium battery electrolyte: a ReaxFF molecular dynamics study.                   Physical Chemistry Chemical Physics , 26  (33)   pp. 22189-22207.    10.1039/d3cp05626k <https://doi.org/10.1039/d3cp05626k>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/10199828/1/Luo%202024%20PCCP%20Li-battery.pdf