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.
|Number of pages||6|
|Journal||Journal of Physical Chemistry C|
|State||Published - 25 Nov 2020|