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Na2.44Mn1.79(SO4)(3): a new member of the alluaudite family of insertion compounds for sodium ion batteries
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Fysiska sektionen, Institutionen för fysik och astronomi, Materialteori.
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2015 (Engelska)Ingår i: Journal of Materials Chemistry A, ISSN 2050-7488, Vol. 3, nr 36, s. 18564-18571Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

Sodium-ion batteries have been extensively pursued as economic alternatives to lithium-ion batteries. Investigating the polyanion chemistry, alluaudite structured Na2Fe2II(SO4)(3) has been recently discovered as a 3.8 V positive electrode material (Barpanda et al., Nature Commun., 5: 4358, 2014). Registering the highest ever Fe-III/Fe-II redox potential (vs. Na/Na+) and formidable energy density, it has opened up a new polyanion family for sodium batteries. Exploring the alluaudite family, here we report isotypical Na2+2xMn2-xII(SO4)(3) (x = 0.22) as a novel high-voltage cathode material for the first time. Following low-temperature (ca. 350 degrees C) solid-state synthesis, the structure of this new alluaudite compound has been solved adopting a monoclinic framework (s.g. C2/c) showing antiferromagnetic ordering at 3.4 K. Synergising experimental and ab initio DFT investigation, Na2+2xMn2-xII(SO4)(3) has been found to be a potential high-voltage (ca. 4.4 V) cathode material for sodium batteries.

Ort, förlag, år, upplaga, sidor
2015. Vol. 3, nr 36, s. 18564-18571
Nationell ämneskategori
Materialkemi
Identifikatorer
URN: urn:nbn:se:uu:diva-263052DOI: 10.1039/c5ta04527dISI: 000360490600029OAI: oai:DiVA.org:uu-263052DiVA, id: diva2:856862
Forskningsfinansiär
Carl Tryggers stiftelse för vetenskaplig forskning VetenskapsrådetTillgänglig från: 2015-09-25 Skapad: 2015-09-24 Senast uppdaterad: 2017-12-01Bibliografiskt granskad
Ingår i avhandling
1. Energy Storage Materials: Insights From ab Initio Theory: Diffusion, Structure, Thermodynamics and Design.
Öppna denna publikation i ny flik eller fönster >>Energy Storage Materials: Insights From ab Initio Theory: Diffusion, Structure, Thermodynamics and Design.
2017 (Engelska)Doktorsavhandling, sammanläggning (Övrigt vetenskapligt)
Abstract [en]

The development of science and technology have provided a lifestyle completely dependent on energy consumption. Devices such as computers and mobile phones are good examples of how our daily life depends on electric energy. In this scenario, energy storage technologies emerge with strategic importance providing efficient ways to transport and commercialize the produced energy. Rechargeable batteries come as the most suitable alternative to fulfill the market demand due to their higher energy- and power- density when compared with other electrochemical energy storage systems. In this context, during the production of this thesis, promising compounds for advanced batteries application were investigated from the theoretical viewpoint. The framework of the density functional theory has been employed together with others theoretical tools to study properties such as ionic diffusion, redox potential, electronic structure and crystal structure prediction.

Different organic materials were theoretically characterized with quite distinct objectives. For instance, a protocol able to predict the redox potential in solution of long oligomers were developed and tested against experimental measurements. Strategies such as anchoring of small active molecules on polymers backbone have also been investigated through a screening process that determined the most promising candidates. Methods such as evolutionary simulation and basin-hopping algorithm were employed to search for global minimum crystal structures of small molecules and inorganic compounds working as a cathode of advanced sodium batteries. The crystal structure evolution of C6Cl4O2 upon Na insertion was unveiled and the main reasons behind the lower specific capacity obtained in the experiment were clarified. Ab initio molecular dynamics and the nudged elastic band method were employed to understand the underlying ionic diffusion mechanisms in the recently proposed Alluaudite and Eldfellite cathode materials. Moreover, it was demonstrated that electronic conduction in Na2O2, a byproduct of the Na-O2 battery, occurs via hole polarons hopping. Important physical and chemical insights were obtained during the production of this thesis. It finally supports the development of low production cost, environmental friendliness and efficient electrode compounds for advanced secondary batteries. 

Ort, förlag, år, upplaga, sidor
Uppsala: Acta Universitatis Upsaliensis, 2017. s. 83
Serie
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1584
Nyckelord
Density Functional Theory, Defects Diffusion, Thermodynamics and Batteries.
Nationell ämneskategori
Naturvetenskap
Identifikatorer
urn:nbn:se:uu:diva-331399 (URN)978-91-513-0122-8 (ISBN)
Disputation
2017-12-07, Polhemsalen, Ångström Laboratory, Lägerhyddsvägen 1, Uppsala, 13:15 (Engelska)
Opponent
Handledare
Tillgänglig från: 2017-11-15 Skapad: 2017-10-19 Senast uppdaterad: 2018-03-07

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