Crystal structure analysis and first principle investigation of F doping in LiFePO4
Samo za registrovane korisnike
2013
Autori
Milović, MilošJugović, Dragana
Cvjetićanin, Nikola
Uskoković, Dragan
Milošević, Aleksandar S.
Popović, Zoran S.
Vukajlović, Filip R.
Članak u časopisu (Objavljena verzija)
Metapodaci
Prikaz svih podataka o dokumentuApstrakt
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.
Ključne reči:
lithium iron phosphate / LiFePO4 / Rietveld analysis / fluorine doping / cathode / electronic band structureIzvor:
Journal of Power Sources, 2013, 241, 70-79Izdavač:
- Elsevier
Finansiranje / projekti:
- Molekularno dizajniranje nanočestica kontrolisanih morfoloških i fizičko-hemijskih karakteristika i funkcionalnih materijala na njihovoj osnovi (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45004)
- Litijum-jon baterije i gorivne ćelije-istraživanje i razvoj (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45014)
- Elektronske, transportne i optičke osobine nanofaznih materijala (RS-MESTD-Basic Research (BR or ON)-171033)
DOI: 10.1016/j.jpowsour.2013.04.109
ISSN: 0378-7753
WoS: 000323093700009
Scopus: 2-s2.0-84877931378
Institucija/grupa
Институт техничких наука САНУ / Institute of Technical Sciences of SASATY - 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 - https://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 UR - https://hdl.handle.net/21.15107/rcub_dais_369 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", 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", url = "https://hdl.handle.net/21.15107/rcub_dais_369" }
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. in Journal of Power Sources Elsevier., 241, 70-79. https://doi.org/10.1016/j.jpowsour.2013.04.109 https://hdl.handle.net/21.15107/rcub_dais_369
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. in Journal of Power Sources. 2013;241:70-79. doi:10.1016/j.jpowsour.2013.04.109 https://hdl.handle.net/21.15107/rcub_dais_369 .
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" in Journal of Power Sources, 241 (2013):70-79, https://doi.org/10.1016/j.jpowsour.2013.04.109 ., https://hdl.handle.net/21.15107/rcub_dais_369 .