Unraveling the origin of reductive stability of super-concentrated electrolytes from first principles and unsupervised machine learning.

ABSTRACT: Developing electrolytes with excellent electrochemical stability is critical for next-generation rechargeable batteries. Super-concentrated electrolytes (SCEs) have attracted great interest due to their high electrochemical performances and stability. Previous studies have revealed changes in solvation structures and shifts in lowest unoccupied molecular orbitals from solvents to anions, promoting the formation of an anion-derived solid-electrolyte-interphase (SEI) in SCE. However, a direct connection at the atomic level to electrochemical properties is still missing, hindering the rational optimization of electrolytes. Herein, we combine ab initio molecular dynamics with the free energy calculation method to compute redox potentials of propylene carbonate electrolytes at a range of

SUBMITTER: Wang F 

PROVIDER: S-EPMC9557245 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature