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Predicting the Solu...
Predicting the Solubility of Sulfur: A COSMO-RS-Based Approach to Investigate Electrolytes for Li-S Batteries
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- Jeschke, Steffen, 1986 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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- Johansson, Patrik, 1969 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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(creator_code:org_t)
- 2017-06-19
- 2017
- Engelska.
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Ingår i: Chemistry - A European Journal. - : Wiley. - 1521-3765 .- 0947-6539. ; 23:38, s. 9130-9136
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Abstract
Ämnesord
Stäng
- Lithium-sulfur (Li-S) batteries are, in theory, considering their basic reactions, very promising from a specific energy density point of view, but have poor power rate capabilities. The dissolution of sulfur from the C/S cathode in the electrolyte is a rate-determining and crucial step for the functionality. To date, time-consuming experimental methods, such as HPLC/UV, have been used to quantify the corresponding solubilities. Here, we use a computational fluid-phase thermodynamics approach, the conductor-like screening model for real solvents (COSMO-RS), to compute the solubilities of sulfur in different binary and ternary electrolytes. By using both explicit and implicit solvation approaches for lithium bistrifluoromethanesulfonimidate (LiTFSI)-containing electrolytes, a deviation of
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
Nyckelord
- electrolyte design
- sulfur
- computer chemistry
- thermodynamics
- lithium-sulfur batteries
- solubility
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