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Role of copper as c...
Role of copper as current collectors in the reductive reactivity of polymers for anode-free lithium metal batteries : Insights from DFT and AIMD studies
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- Wu, Liang-Ting (författare)
- Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.
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- Nachimuthu, Santhanamoorthi (författare)
- Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.
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- Brandell, Daniel, 1975- (författare)
- Uppsala universitet,Strukturkemi
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- Tsai, Chia-Ni (författare)
- Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.
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- Wang, Pei-Hsuan (författare)
- Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.
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- Li, Yeh-Wei (författare)
- Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.
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- Jiang, Jyh-Chiang (författare)
- Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan.
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Natl Taiwan Univ Sci & Technol, Dept Chem Engn, Taipei 106, Taiwan Strukturkemi (creator_code:org_t)
- Elsevier, 2023
- 2023
- Engelska.
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Ingår i: Materials Today Physics. - : Elsevier. - 2542-5293. ; 38
- Relaterad länk:
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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
- Understanding the role of current collectors (CCs) in the reductive reactivity of polymers on Li metal and the resultant solid electrolyte interphase (SEI) formation is essential for improving the performance of anode-free lithium metal batteries (AFLMBs). In this study, we have examined the reactivity of three polymeric hosts: poly(ethylene oxide) (PEO), poly(epsilon-caprolactone) (PCL), and poly(trimethylene carbonate) (PTMC) at Li metal supported on Cu surfaces (Li/Cu) using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations. In particular, the effect of copper (Cu) CCs on polymer stability, electronic structure, and their reduction reactions is investigated and compared to that of pure Li (100) surface. Through time-dependent Bader charge transfer analysis, electron transfer is identified as the triggering factor for polymer reduction. Based on the simulations, we find that the Cu CCs have a significant influence on the charge distribution of the Li metals, which increases electron transfer to the polymers and thereby accelerates polymers reduction. This thereby leads to different reaction mechanisms as compared to on Li-metal. The findings suggest that utilization of Cu CCs avoids the production of CO molecules and improves the quality of the formed SEI layer.
Ämnesord
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Polymerkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Polymer Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
Nyckelord
- Ab initio molecular dynamics
- Density functional theory
- Polymer reactivity
- Interfacial reactions
- Anode-free lithium metal batteries
- Time-dependent charge transfer
- Kemi med inriktning mot materialkemi
- Chemistry with specialization in Materials Chemistry
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