Sökning: (WFRF:(Banerjee Amitava))
> (2016) >
Unveiling the therm...
-
Banerjee, AmitavaUppsala universitet,Materialteori,Materials Theory Division
(författare)
Unveiling the thermodynamic and kinetic properties of NaxFe(SO4)2 (x = 0–2) : toward a high-capacity and low-cost cathode material
- Artikel/kapitelEngelska2016
Förlag, utgivningsår, omfång ...
-
2016
-
electronicrdacarrier
Nummerbeteckningar
-
LIBRIS-ID:oai:DiVA.org:uu-311345
-
https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-311345URI
-
https://doi.org/10.1039/C6TA05330KDOI
Kompletterande språkuppgifter
-
Språk:engelska
-
Sammanfattning på:engelska
Ingår i deldatabas
Klassifikation
-
Ämneskategori:ref swepub-contenttype
-
Ämneskategori:art swepub-publicationtype
Anmärkningar
-
The mineral eldfellite, NaFe(SO4)2, was recently proposed as an inexpensive candidate for the next generation of cathode application in Na-based batteries. Employing the density functional theory framework, we have investigated the phase stability, electrochemical properties and ionic diffusion of this eldfellite cathode material. We showed that the crystal structure undergoes a volume shrinkage of ≈8% upon full removal of Na ions with no imaginary frequencies at the Γ point of phonon dispersion. This evokes the stability of the host structure. According to this result, we proposed structural changes to get higher specific energy by inserting two Na ions per redox-active metal. Our calculations indicate NaV(SO4)2 as the best candidate with the capability of reversibly inserting two Na ions per redox center and producing an excellent specific energy. The main bottleneck for the application of eldfellite as a cathode is the high activation energies for the Na+ ion hop, which can reach values even higher than 1 eV for the charged state. This effect produces a low ionic insertion rate.
Ämnesord och genrebeteckningar
Biuppslag (personer, institutioner, konferenser, titlar ...)
-
Araujo, Rafael B.Uppsala universitet,Materialteori,Materials Theory Division(Swepub:uu)rafne288
(författare)
-
Ahuja, RajeevUppsala universitet,Materialteori,Royal Inst Technol KTH, Dept Mat & Engn, Appl Mat Phys, S-10044 Stockholm, Sweden,Materials Theory Division(Swepub:uu)rajeeva
(författare)
-
Uppsala universitetMaterialteori
(creator_code:org_t)
Sammanhörande titlar
-
Ingår i:Journal of Materials Chemistry A4, s. 17960-179692050-7488
Internetlänk
Hitta via bibliotek
Till lärosätets databas