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Identifying the tuning key of disproportionation redox reaction in terephthalate: A Li-based anode for sustainable organic batteries
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.ORCID-id: 0000-0002-3548-133x
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Tekniska sektionen, Institutionen för teknikvetenskaper, Nanoteknologi och funktionella material.ORCID-id: 0000-0003-4126-4347
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori. 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 (engelsk)Inngår i: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 47, s. 301-308Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2018. Vol. 47, s. 301-308
Emneord [en]
Li-ion organic battery, Lithium terephthalate, Disproportionation, Redox potential
HSV kategori
Identifikatorer
URN: urn:nbn:se:uu:diva-354095DOI: 10.1016/j.nanoen.2018.02.038ISI: 000430057000031OAI: oai:DiVA.org:uu-354095DiVA, id: diva2:1220951
Forskningsfinansiär
Swedish Research Council, 2016-06014Tilgjengelig fra: 2018-06-19 Laget: 2018-06-19 Sist oppdatert: 2018-12-19bibliografisk kontrollert
Inngår i avhandling
1. Materials Modelling for Energy Harvesting: From Conversion to Application through Storage
Åpne denne publikasjonen i ny fane eller vindu >>Materials Modelling for Energy Harvesting: From Conversion to Application through Storage
2019 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

In this Ph.D. thesis, ab initio density functional theory along with molecular dynamics and global optimization methods are used to unveil and understand the structures and properties of energy relevant materials. In this connection, the following applications are considered: i. electrocatalyst for solar fuel production through water splitting, ii. hybrid perovskite solar cell for generation of electrical energy and iii. Battery materials to store the electrical energy. The water splitting mechanism in terms of hydrogen evolution and oxygen evolution reactions (HER and OER) on the catalytic surfaces has been envisaged based on the free energy diagram, named reaction coordinate, of the reaction intermediates. The Ti-functionalized two-dimensional (2D) borophene monolayer has been emerged as a promising material for HER and OER mechanisms as compared to the pristine borophene sheet. Further investigation in the series of this noble metal free monolayer catalyst is 2D Al2C monolayer both in form of pristine and functionalized with nitrogen (N), phosphorous (P), boron (B), and sulphur (S). It has been observed that only B substituted Al2C shows very close to thermoneutral, that could be the most promising candidate for HER on functionalized Al2C monolayer. The adsorption of O* intermediate is stronger in S-substituted Al2C, whereas it is less strongly adsorbed on N-substituted Al2C. The subsequent consideration is being the case of n-type doping (W) along with Ti codoped in BiVO4 to enhance the efficiency of BiVO4 photoanode for water splitting. The determined adsorption energy and corresponding Gibbs free energies depict that the Ti site is energetically more favorable for water splitting. Moreover, the Ti site possesses a lower overpotential in the W–Ti codoped sample as compared to the mono-W doped sample. We have also explored the effect of mixed cation and mixed anion substitution in the hybrid perovskite in terms of structural stability, electronic properties and optical response of hybrid perovskite crystal structures. It has been found that the insertion of bromine (Br) into the system could modulate the stability of the Guanidinium lead iodide (GAPbI3) hybrid perovskite.  Moreover, the band gap of the mixed hybrid perovskite is increased with the inclusion of smaller Br anion while replacing partially the larger iodine (I) anion. Finally the electrochemical storage mechanism for Sodium (Na) and lithium (Li) ion insertion has been envisaged in inorganic electrode (eldfellite, NaFe(SO4)2) as well as in more sustainable organic electrode (di-lithium terephthalate, Li2TP). The full desodiation capability of the eldfellite enhances the capacity while the activation energies (higher than 1 eV) for the Na+ ion diffusion for the charged state lower the ionic insertion rate. The key factor as the variation of Li-O coordination in the terephthalate, for the disproportionation redox reaction in Li2TP is also identified.

sted, utgiver, år, opplag, sider
Uppsala: Acta Universitatis Upsaliensis, 2019. s. 96
Serie
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1760
Emneord
Materials Modelling, DFT, Energy Materials, Photocatalysis, HER and OER, Hybrid Perovskite Solar Cells, Stability, Thermodynamics and Kinetics in Na-ion battery, Organic Crystal Battery
HSV kategori
Identifikatorer
urn:nbn:se:uu:diva-369695 (URN)978-91-513-0544-8 (ISBN)
Disputas
2019-02-15, 80101, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 09:15 (engelsk)
Opponent
Veileder
Tilgjengelig fra: 2019-01-24 Laget: 2018-12-19 Sist oppdatert: 2019-02-18

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