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Towards novel calci...
Towards novel calcium battery electrolytes by efficient computational screening
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- Barros Neves de Araújo, Rafael, 1985 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Thangavel, Vigneshwaran, 1987 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Johansson, Patrik, 1969 (author)
- Chalmers tekniska högskola,Chalmers University of Technology,Centre national de la recherche scientifique (CNRS)
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(creator_code:org_t)
- Elsevier BV, 2021
- 2021
- English.
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In: Energy Storage Materials. - : Elsevier BV. - 2405-8297. ; 39, s. 89-95
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Kemiteknik -- Annan kemiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Chemical Engineering -- Other Chemical Engineering (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Keyword
- Ca-salt solubility
- COSMO-RS
- Electrolyte
- Screening strategy
- Calcium batteries
Publication and Content Type
- art (subject category)
- ref (subject category)
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