Temperature-dependent Li-ion transport in lithium lanthanum titanate electrolytes.

Published in: Chemical communications (Cambridge, England) (2024)

A shift of the Li + ion hopping mechanism with temperature in solid-state lithium lanthanum titanate (LLTO) electrolytes was discovered using ab initio metadynamics simulations. The low-temperature potential-energy barriers were calculated for pristine, nitrogen-doped, vacancy-containing LLTO, revealing nitrogen dopants in the La-poor layer and oxygen vacancies as the key factors for enhanced ionic conductivity.

Keyphrases

solid state
molecular dynamics
ion batteries
monte carlo
risk assessment
ionic liquid
climate change