Crystal structure analysis and first principle investigation of F doping in LiFePO4
Authorized Users Only
2013
Authors
Milović, Miloš
Jugović, Dragana

Cvjetićanin, Nikola
Uskoković, Dragan

Milošević, Aleksandar S.
Popović, Zoran S.
Vukajlović, Filip R.
Article (Published version)

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This work presents the synthesis of F-doped LiFePO4/C composite by the specific modification of the recently suggested synthesis procedure based on an aqueous precipitation of precursor material in molten stearic acid, followed by a high temperature treatment. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powder are fully characterized.
Keywords:
lithium iron phosphate / LiFePO4 / Rietveld analysis / fluorine doping / cathode / electronic band structureSource:
Journal of Power Sources, 2013, 241, 70-79Publisher:
- Elsevier
Projects:
- Molecular designing of nanoparticles with controlled morphological and physicochemical characteristics and functional materials based on them (RS-45004)
- Lithium-ion batteries and fuel cells - research and development (RS-45014)
- Electronic, transport and optical properties of nanostructured materials (RS-171033)
DOI: 10.1016/j.jpowsour.2013.04.109
ISSN: 0378-7753
WoS: 000323093700009
Scopus: 2-s2.0-84877931378
TY - JOUR AU - Milović, Miloš AU - Jugović, Dragana AU - Cvjetićanin, Nikola AU - Uskoković, Dragan AU - Milošević, Aleksandar S. AU - Popović, Zoran S. AU - Vukajlović, Filip R. PY - 2013 UR - http://dais.sanu.ac.rs/123456789/369 AB - This work presents the synthesis of F-doped LiFePO4/C composite by the specific modification of the recently suggested synthesis procedure based on an aqueous precipitation of precursor material in molten stearic acid, followed by a high temperature treatment. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powder are fully characterized. PB - Elsevier T2 - Journal of Power Sources T1 - Crystal structure analysis and first principle investigation of F doping in LiFePO4 SP - 70 EP - 79 VL - 241 DO - 10.1016/j.jpowsour.2013.04.109 ER -
@article{ author = "Milović, Miloš and Jugović, Dragana and Cvjetićanin, Nikola and Uskoković, Dragan and Milošević, Aleksandar S. and Popović, Zoran S. and Vukajlović, Filip R.", year = "2013", url = "http://dais.sanu.ac.rs/123456789/369", abstract = "This work presents the synthesis of F-doped LiFePO4/C composite by the specific modification of the recently suggested synthesis procedure based on an aqueous precipitation of precursor material in molten stearic acid, followed by a high temperature treatment. Besides the lattice parameters and the primitive cell volume reductions, compared to the undoped sample synthesized under the same conditions, the Rietveld refinement also shows that fluorine ions preferably occupy specific oxygen sites. Particularly, the best refinement is accomplished when fluorine ions occupy O(2) sites exclusively. By means of up-to-date electronic structure and total energy calculations this experimental finding is theoretically confirmed. Such fluorine doping also produces closing of the gap in the electronic structure and consequently better conductivity properties of the doped compound. In addition, the morphological and electrochemical performances of the synthesized powder are fully characterized.", publisher = "Elsevier", journal = "Journal of Power Sources", title = "Crystal structure analysis and first principle investigation of F doping in LiFePO4", pages = "70-79", volume = "241", doi = "10.1016/j.jpowsour.2013.04.109" }
Milović M, Jugović D, Cvjetićanin N, Uskoković D, Milošević AS, Popović ZS, Vukajlović FR. Crystal structure analysis and first principle investigation of F doping in LiFePO4. Journal of Power Sources. 2013;241:70-79
Milović, M., Jugović, D., Cvjetićanin, N., Uskoković, D., Milošević, A. S., Popović, Z. S.,& Vukajlović, F. R. (2013). Crystal structure analysis and first principle investigation of F doping in LiFePO4. Journal of Power SourcesElsevier., 241, 70-79. https://doi.org/10.1016/j.jpowsour.2013.04.109
Milović Miloš, Jugović Dragana, Cvjetićanin Nikola, Uskoković Dragan, Milošević Aleksandar S., Popović Zoran S., Vukajlović Filip R., "Crystal structure analysis and first principle investigation of F doping in LiFePO4" 241 (2013):70-79, https://doi.org/10.1016/j.jpowsour.2013.04.109 .