Towards novel calcium battery electrolytes by efficient computational screening
Journal article, 2021

The development of Ca conducting electrolytes is key to enable functional rechargeable Ca batteries. The here presented screening strategy is initially based on a combined density functional theory (DFT) and conductor-like screening model for real solvents (COSMO-RS) approach, which allows for a rational selection of electrolyte solvent based on a set of physico-chemical and electrochemical properties: solvation power, electrochemical stability window, viscosity, and flash and boiling points. Starting from 81 solvents, N,N-dimethylformamide (DMF) was chosen as solvent for further studies of cation-solvent interactions and subsequent comparisons vs. cation-anion interactions possibly present in electrolytes, based on a limited set of Ca-salts. A Ca first solvation shell of [Ca(DMF) ] was found to be energetically preferred, even as compared to ion-pairs and aggregates, especially for PF and TFSI as the anions. Overall, this points to Ca(TFSI) and Ca(PF ) dissolved in DMF to be a promising base electrolyte for Ca batteries from a physico-chemical point-of-view. While electrochemical assessments certainly are needed to verify this promise, the screening strategy presented is efficient and a useful stepping-stone to reduce the overall R&D effort.

Ca-salt solubility



Screening strategy

Calcium batteries


Rafael Barros Neves de Araújo

Chalmers, Physics, Materials Physics

Vigneshwaran Thangavel

Chalmers, Physics, Materials Physics

Patrik Johansson

Chalmers, Physics, Materials Physics

Centre national de la recherche scientifique (CNRS)

Energy Storage Materials

2405-8297 (eISSN)

Vol. 39 89-95

Subject Categories

Inorganic Chemistry

Other Chemical Engineering

Theoretical Chemistry

Driving Forces

Sustainable development

Areas of Advance




More information

Latest update