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Understanding the lithiation limits of high-capacity organic battery anodes by atomic charge derivative analysis
Uppsala University .
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013).ORCID iD: 0000-0003-0377-3669
Uppsala University .
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Engineering and Physics (from 2013). Uppsala University.ORCID iD: 0000-0001-5192-0016
2022 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 157, no 18, article id 181101Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2022. Vol. 157, no 18, article id 181101
Keywords [en]
density-functional theory, lithium-ion batteries, electrode materials, molecular-dynamics, li, superlithiation, Na, polyimide devices
National Category
Atom and Molecular Physics and Optics Materials Chemistry
Research subject
Chemistry; Physics
Identifiers
URN: urn:nbn:se:kau:diva-92579DOI: 10.1063/5.0119904ISI: 000882459400017PubMedID: 36379795Scopus ID: 2-s2.0-85141952255OAI: oai:DiVA.org:kau-92579DiVA, id: diva2:1714739
Funder
Swedish Research Council, 2018-04506; 2020-05223Swedish Energy Agency, 45420-1Available from: 2022-11-30 Created: 2022-11-30 Last updated: 2022-12-09Bibliographically approved

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Marchiori, CleberAraujo, Moyses

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