Benchmarking of computational approaches for fast screening of lithium ion battery electrolyte solvents
Abstract
Electrolyte solvents play an important role in lithium-ion batteries. Hence, investigation of the solvent is key to improving battery functionality. We performed benchmark calculations to suggest the best conditions for rapid screening of electrolyte candidates using semi-empirical (SEM) calculations and density functional theory (DFT). A wide selection of Hamiltonians, DFT levels, and basis sets were used for this benchmarking with typical electrolyte solvents. The most efficient condition for reducing computational costs and time is VWN/DNP+ for DFT levels and PM3 for SEM Hamiltonians.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- August 2017
- DOI:
- 10.1016/j.cplett.2017.05.062
- Bibcode:
- 2017CPL...681...64K
- Keywords:
-
- Lithium-ion batteries;
- Electrolyte solvents;
- Density functional theory calculations;
- Semi-empirical calculations;
- Benchmarking;
- Screening