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Lithium transport investigation in LixFeSiO4: A promising cathode material
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
Vise andre og tillknytning
2013 (engelsk)Inngår i: Solid State Communications, ISSN 0038-1098, E-ISSN 1879-2766, Vol. 173, s. 9-13Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

In this paper we investigate lithium mobility in both Li 2FeSiO4 and its half-lithiated state LiFeSiO4 considering an orthorhombic crystal structure. We find that the calculated activation energy of Li+ ions hopping between adjacent equilibrium sites predicts two least hindered diffusion pathways in both materials. One of them is along the [100] direction characterizing an ionic diffusion in a straight line and the other follows a zig-zag way between the Fe-Si-O layers. We also show that diffusion of Li+ ions in the half-lithiated structure follows the same behavior as in the lithiated structure. As a whole, the activation energies for the investigated compounds present a greater value compared with the activation energies in currently used materials such as LiFePO4. The results were calculated in the framework of density functional theory in conjunction with the climbing image nudged elastic band method. The Hubbard term was added to the Kohn-Sham Hamiltonian to overcome the delocalization problem of d electrons. Furthermore, the diffusion coefficients were calculated for both structures considering temperatures ranging from 300 to 700 K.

sted, utgiver, år, opplag, sider
2013. Vol. 173, s. 9-13
Emneord [en]
A. Lithium-ion battery material, D. Electronic properties, D. Ionic diffusion properties
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-133163DOI: 10.1016/j.ssc.2013.08.025ISI: 000330919200003Scopus ID: 2-s2.0-84884751276OAI: oai:DiVA.org:kth-133163DiVA, id: diva2:660208
Forskningsfinansiär
Swedish Research CouncilSwedish Energy AgencyStandUp
Merknad

QC 20131029

Tilgjengelig fra: 2013-10-29 Laget: 2013-10-28 Sist oppdatert: 2017-12-06bibliografisk kontrollert

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