Sökning: WFRF:(Araujo Moyses 1975 ) >
Exploring Metastabl...
Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials
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- Pereira de Carvalho, Rodrigo (författare)
- Uppsala universitet,Materialteori,Strukturkemi,Uppsala University
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- Alhanash, Mirna (författare)
- Uppsala universitet,Institutionen för fysik och astronomi,Chalmers Univ Technol, Dept Phys, Mat Phys Div, S-41296 Gothenburg, Sweden.,Chalmers tekniska högskola,Chalmers University of Technology,Uppsala University
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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.,Karlstad University
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- Brandell, Daniel, 1975- (författare)
- Uppsala universitet,Strukturkemi,Uppsala University
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- Araujo, C. Moyses, 1975- (författare)
- Karlstads universitet,Institutionen för ingenjörsvetenskap och fysik (from 2013),Uppsala universitet,Materialteori,Karlstad Univ, Dept Engn & Phys, S-65188 Karlstad, Sweden.,Karlstad University,Uppsala University
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(creator_code:org_t)
- 2022-04-22
- 2022
- Engelska.
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Ingår i: ChemSusChem. - : John Wiley & Sons. - 1864-5631 .- 1864-564X. ; :2
- Relaterad länk:
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- In this work, the Li-ion insertion mechanism in organic electrode materials is investigated through the lens of atomic-scale models based on first-principles theory. Starting with a structural analysis, the interplay of density functional theory with evolutionary and potential-mapping algorithms is used to resolve the crystal structure of the different (de)lithiated phases. These methods elucidate different lithiation reaction pathways and help to explore the formation of metastable phases and predict one- or multi-electron reactions, which are still poorly understood for organic intercalation electrodes. The cathode material dilithium 2,5-oxyterephthalate (operating at 2.6 V vs. Li/Li+) is investigated in depth as a case study, owing to its rich redox chemistry. When compared with recent experimental results, it is demonstrated that metastable phases with peculiar ring-ring molecular interactions are more likely to be controlling the redox reactions thermodynamics and consequently the battery voltage.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- density functional calculations
- electrode materials
- evolutionary algorithms
- lithium
- organic batteries
- Physics
- Fysik
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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