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A method for modell...
A method for modelling polymer electrolyte decomposition during the Li-nucleation process in Li-metal batteries
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- Wu, Liang-Ting (författare)
- Uppsala universitet,Strukturkemi,Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan
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- Andersson, Edvin K. W. (författare)
- Uppsala universitet,Strukturkemi
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- Hahlin, Maria (författare)
- Uppsala universitet,Strukturkemi,Energimaterialens fysik
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- Mindemark, Jonas (författare)
- Uppsala universitet,Strukturkemi
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- Brandell, Daniel, 1975- (författare)
- Uppsala universitet,Strukturkemi
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- Jiang, Jyh-Chiang (författare)
- Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.
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(creator_code:org_t)
- Springer Nature, 2023
- 2023
- Engelska.
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Ingår i: Scientific Reports. - : Springer Nature. - 2045-2322. ; 13:1
- Relaterad länk:
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https://doi.org/10.1...
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https://uu.diva-port... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Elucidating the complex degradation pathways and formed decomposition products of the electrolytes in Li-metal batteries remains challenging. So far, computational studies have been dominated by studying the reactions at inert Li-metal surfaces. In contrast, this study combines DFT and AIMD calculations to explore the Li-nucleation process for studying interfacial reactions during Li-plating by introducing Li-atoms close to the metal surface. These Li-atoms were added into the PEO polymer electrolytes in three stages to simulate the spontaneous reactions. It is found that the highly reactive Li-atoms added during the simulated nucleation contribute to PEO decomposition, and the resulting SEI components in this calculation include lithium alkoxide, ethylene, and lithium ethylene complexes. Meanwhile, the analysis of atomic charge provides a reliable guideline for XPS spectrum fitting in these complicated multicomponent systems. This work gives new insights into the Li-nucleation process, and experimental XPS data supporting this computational strategy. The AIMD/DFT approach combined with surface XPS spectra can thus help efficiently screen potential polymer materials for solid-state battery polymer electrolytes.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
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