Reactive molecular dynamics simulations of lithium-ion battery electrolyte degradation.

ABSTRACT: The development of reliable computational methods for novel battery materials has become essential due to the recently intensified research efforts on more sustainable energy storage materials. Here, we use a recently developed framework allowing to consistently incorporate quantum-mechanical activation barriers to classical molecular dynamics simulations to study the reductive solvent decomposition and formation of the solid electrolyte interphase for a graphite/carbonate electrolyte interface. We focus on deriving condensed-phase effective rates based on the elementary gas-phase reduction and decomposition energy barriers. After a short initial transient limited by the elementary barriers, we observe that the effective rate shows a transition to a kinetically slow regime influenced by th

SUBMITTER: Mabrouk Y 

PROVIDER: S-EPMC11584793 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature