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Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-3548-133x
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Technology, Department of Engineering Sciences, Nanotechnology and Functional Materials.ORCID iD: 0000-0003-4126-4347
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory. Royal Inst Technol KTH, Appl Mat Phys, Dept Mat, S-10044 Stockholm, Sweden;Royal Inst Technol KTH, Appl Mat Phys, Dept Engn, S-10044 Stockholm, Sweden.ORCID iD: 0000-0003-1231-9994
2018 (English)In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 47, p. 301-308Article in journal (Refereed) Published
Abstract [en]

The ever-increasing consumption of energy storage devices has pushed the scientific community to realize strategies toward organic electrodes with superior properties. This is owed to advantages such as economic viability and eco-friendliness. In this context, the family of conjugated dicarboxylates has emerged as an interesting candidate for the application as negative electrodes in advanced Li-ion batteries due to the revealed thermal stability, rate capability, high capacity and high cyclability. This work aims to rationalize the effects of small molecular modifications on the electrochemical properties of the terephthalate anode by means of first principles calculations. The crystal structure prediction of the investigated host compounds dilithium terephthalate (Li2TP) and diethyl terephthalate (Et2Li0TP) together with their crystal modification upon battery cycling enable us to calculate the potential profile of these materials. Distinct underlying mechanisms of the redox reactions were obtained where Li2TP comes with a disproportionation reaction while Et2Li0TP displays sequential redox reactions. This effect proved to be strongly correlated to the Li coordination number evolution upon the Li insertion into the host structures. Finally, the calculations of sublimation enthalpy inferred that polymerization techniques could easily be employed in Et2Li0TP as compared to Li2TP. Similar results are observed with methyl, propyl, and vinyl capped groups. That could be a strategy to enhance the properties of this compound placing it into the gallery of the new anode materials for state of art Li-batteries.

Place, publisher, year, edition, pages
2018. Vol. 47, p. 301-308
Keywords [en]
Li-ion organic battery, Lithium terephthalate, Disproportionation, Redox potential
National Category
Physical Chemistry Materials Chemistry Engineering and Technology
Identifiers
URN: urn:nbn:se:uu:diva-354095DOI: 10.1016/j.nanoen.2018.02.038ISI: 000430057000031OAI: oai:DiVA.org:uu-354095DiVA, id: diva2:1220951
Funder
Swedish Research Council, 2016-06014Available from: 2018-06-19 Created: 2018-06-19 Last updated: 2018-07-04Bibliographically approved

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Banerjee, AmitavaAraujo, Rafael BarrosSjödin, MartinAhuja, Rajeev

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