Sökning: WFRF:(Araujo Moyses 1975 ) >
Understanding the l...
Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis
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- Carvalho, Rodrigo P. (författare)
- Uppsala universitet,Materialteori,Strukturkemi
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- Marchiori, Cleber (författare)
- Karlstads universitet,Institutionen för ingenjörsvetenskap och fysik (from 2013),Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden.
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- Brandell, Daniel, 1975- (författare)
- Uppsala universitet,Strukturkemi
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- Araujo, Moyses, 1975- (författare)
- Uppsala universitet,Karlstads universitet,Institutionen för ingenjörsvetenskap och fysik (from 2013),Uppsala University,Materialteori,Department of Engineering and Physics, Karlstad University
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(creator_code:org_t)
- American Institute of Physics (AIP), 2022
- 2022
- Engelska.
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Ingår i: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 157:18
- Relaterad länk:
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The superlithiation of organic anodes is a promising approach for developing the next generation of sustainable Li-ion batteries with high capacity. However, the lack of fundamental understanding hinders its faster development. Here, a systematic study of the lithiation processes in a set of dicarboxylate-based materials is carried out within the density functional theory formalism. It is demonstrated that a combined analysis of the Li insertion reaction thermodynamics and the conjugated-moiety charge derivative enables establishing the experimentally observed maximum storage, thus allowing an assessment of the structure-function relationships also.
Ämnesord
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Nyckelord
- density-functional theory
- lithium-ion batteries
- electrode materials
- molecular-dynamics
- li
- superlithiation
- Na
- polyimide devices
- Kemi
- Chemistry
- Physics
- Fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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