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.
Bibliographical noteFunding 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).