Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 17, 2014
Previous Article Next Article

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

Author affiliations

Abstract

The performance of semi-empirical quantum mechanical (SQM), density functional theory (DFT) and wave function theory (WFT) methods is evaluated for the purpose of screening a large number of molecular structures with respect to their electrochemical stability to identify new battery electrolyte solvents. Starting from 100 000 database entries and based on more than 46 000 DFT calculations, 83 candidate molecules are identified and then used for benchmarking lower-level computational models (SQM, DFT) with respect to higher-level WFT reference data. A combination of SQM and WFT methods is suggested as a screening strategy at the electronic structure theory level. Using a subset of over 11 000 typical organic molecules and based on over 22 000 high-level WFT calculations, several simple models are tested for the prediction of ionization potentials (IPs) and electron affinities (EAs). Reference data are made available for the development of more sophisticated QSPR models.

Graphical abstract: Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

Back to tab navigation

Supplementary files

Article information


Submitted
06 Feb 2014
Accepted
27 Feb 2014
First published
03 Mar 2014

Phys. Chem. Chem. Phys., 2014,16, 7919-7926
Article type
Paper
Author version available

Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods

M. Korth, Phys. Chem. Chem. Phys., 2014, 16, 7919
DOI: 10.1039/C4CP00547C

Social activity

Search articles by author

Spotlight

Advertisements