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SEI-forming Electro...
SEI-forming Electrolyte Additives for Lithium-ion Batteries: Development and Benchmarking of Computational Approaches
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- Jankowski, Piotr, 1990 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Wieczorek, W. (författare)
- Politechnika Warszawska,Warsaw University of Technology,Alistore - European Research Institute
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- Johansson, Patrik, 1969 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2016-12-13
- 2017
- Engelska.
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Ingår i: Journal of Molecular Modeling. - : Springer Science and Business Media LLC. - 0948-5023 .- 1610-2940. ; 23:1
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Abstract
Ämnesord
Stäng
- SEI-forming additives play an important role in lithium-ion batteries, and the key to improving battery functionality is to determine if, how, and when these additives are reduced. Here, we tested a number of computational approaches and methods to determine the best way to predict and describe the properties of the additives. A wide selection of factors were evaluated, including the influences of the solvent and lithium cation as well as the DFT functional and basis set used. An optimized computational methodology was employed to assess the usefulness of different descriptors.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- Lithium-ion battery
- DFT
- SEI-forming additive
- Reduction
- Benchmark
Publikations- och innehållstyp
- art (ämneskategori)
- ref (ämneskategori)
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