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Predicting Structure and Electrochemistry of Dilithium Thiophene-2,5-Dicarboxylate Electrodes by Density Functional Theory and Evolutionary Algorithms
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0003-0377-3669
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry.ORCID iD: 0000-0002-8019-2801
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2019 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 123, no 8, p. 4691-4700Article in journal (Refereed) Published
Abstract [en]

Organic electroactive materials are promising candidates to be TUC used as lithium insertion electrodes in the next generation of environmentally friendly battery technologies. In this work, evolutionary algorithms at interplay with density functional theory calculations have been employed to predict the crystal structure for both delithiated and lithiated phases of dilithium thiophene dicarboxylate (Li2TDC). On the basis of the resulting crystals, electronic structure modifications and voltage profiles for the lithiation process have been calculated. The obtained structure for the delithiated phase showed a well-defined salt layer intercalating the organic components, forming a so-called lithium organic framework (LOF). Upon lithiation, new structures appear which deviate from the LOF as a consequence of the reduction of the S atoms, which coordinate with the additional Li ions. The calculated average potential of similar to 1.00 V vs Li/Li+ is found to be in good agreement with experimental findings. An additional study at the molecular level has also been conducted aiming at gaining insight into the importance of the crystallographic environment on the structural and thermodynamics properties. This strategy is suitable for an initial assessment of the electrochemical process that underlies the lithiation mechanism of electrode materials. Moreover, the employed evolutionary algorithm emerges as a promising tool to predict crystal structures during lithiation, which are otherwise difficult to resolve experimentally.

Place, publisher, year, edition, pages
2019. Vol. 123, no 8, p. 4691-4700
National Category
Materials Chemistry Other Chemistry Topics
Identifiers
URN: urn:nbn:se:uu:diva-379938DOI: 10.1021/acs.jpcc.8b11341ISI: 000460365200008OAI: oai:DiVA.org:uu-379938DiVA, id: diva2:1299357
Funder
Swedish Research Council, 621-2014-5984Swedish Research Council Formas, 2016-00838Swedish Energy Agency, 45420-1Available from: 2019-03-26 Created: 2019-03-26 Last updated: 2019-03-26Bibliographically approved

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Marchiori, Cleber F.N.Brandell, DanielAraujo, Carlos Moyses

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