Kinetic Selectivity of Lithium Alkyl Carbonate Formation from Combination Reactions of Ethylene Carbonate Radical Anions

Mathew J. Boyer, Gyeong S. Hwang

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

The mechanism responsible for predominant alkyl carbonate formation over butylene dicarbonate from the reductive decomposition of ethylene carbonate has been elucidated using ab initio molecular dynamics with explicit solvent and metadynamics. This work highlights the importance of kinetic effects associated with the local solvent environment in determining electrolyte decomposition processes.

Original languageEnglish
Pages (from-to)25754-25759
Number of pages6
JournalJournal of Physical Chemistry C
Volume124
Issue number47
DOIs
StatePublished - 25 Nov 2020

Bibliographical note

Funding Information:
This work was supported by the R.A. Welch Foundation (No. F-1535). We would like to thank the Texas Advanced Computing Center for use of the Stampede supercomputing system (OCI-1134872).

Publisher Copyright:
©

Fingerprint

Dive into the research topics of 'Kinetic Selectivity of Lithium Alkyl Carbonate Formation from Combination Reactions of Ethylene Carbonate Radical Anions'. Together they form a unique fingerprint.

Cite this