Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: reduction mechanisms of ethylene carbonate
Reductive decomposition mechanisms for ethylene carbonate (EC) molecule in electrolyte
solutions for lithium-ion batteries are comprehensively investigated using density functional
theory. In gas phase the reduction of EC is thermodynamically forbidden, whereas in bulk
solvent it is likely to undergo one-as well as two-electron reduction processes. The presence
of Li cation considerably stabilizes the EC reduction intermediates. The adiabatic electron
affinities of the supermolecule Li+ (EC) n (n= 1− 4) successively decrease with the number …
solutions for lithium-ion batteries are comprehensively investigated using density functional
theory. In gas phase the reduction of EC is thermodynamically forbidden, whereas in bulk
solvent it is likely to undergo one-as well as two-electron reduction processes. The presence
of Li cation considerably stabilizes the EC reduction intermediates. The adiabatic electron
affinities of the supermolecule Li+ (EC) n (n= 1− 4) successively decrease with the number …
Theoretical studies to understand surface chemistry on carbon anodes for lithium-ion batteries: how does vinylene carbonate play its role as an electrolyte additive?
Y Wang, S Nakamura, K Tasaki… - Journal of the American …, 2002 - ACS Publications
To elucidate the role of vinylene carbonate (VC) as a solvent additive in organic polar
solutions for lithium-ion batteries, reductive decompositions for vinylene carbonate (VC) and
ethylene carbonate (EC) molecules have been comprehensively investigated both in the
gas phase and in solution by means of density functional theory calculations. The salt and
solvent effects are incorporated with the clusters (EC) n Li+ (VC)(n= 0− 3), and further
corrections that account for bulk solvent effects are added using the polarized continuum …
solutions for lithium-ion batteries, reductive decompositions for vinylene carbonate (VC) and
ethylene carbonate (EC) molecules have been comprehensively investigated both in the
gas phase and in solution by means of density functional theory calculations. The salt and
solvent effects are incorporated with the clusters (EC) n Li+ (VC)(n= 0− 3), and further
corrections that account for bulk solvent effects are added using the polarized continuum …