Crystal structure analysis and first principle investigation of F doping in LiFePO4
Нема приказа
Аутори
Milović, MilošJugović, Dragana
Cvjetićanin, Nikola
Uskoković, Dragan
Milošević, Aleksandar S.
Popović, Zoran S.
Vukajlović, Filip R.
Чланак у часопису
Метаподаци
Приказ свих података о документуАпстракт
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. (C) 2...013 Elsevier B.V. All rights reserved.
Кључне речи:
Lithium iron phosphate (LiFePO4) / Rietveld analysis / Fluorine doping / Cathode / Electronic band structureИзвор:
Journal of Power Sources, 2013, 241, 70-79Финансирање / пројекти:
- Молекуларно дизајнирање наночестица контролисаних морфолошких и физичко-хемијских карактеристика и функционалних материјала на њиховој основи (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45004)
- Литијум-јон батерије и горивне ћелије-истраживање и развој (RS-MESTD-Integrated and Interdisciplinary Research (IIR or III)-45014)
- Електронске, транспортне и оптичке особине нанофазних материјала (RS-MESTD-Basic Research (BR or ON)-171033)
DOI: 10.1016/j.jpowsour.2013.04.109
ISSN: 0378-7753; 1873-2755
WoS: 000323093700009
Scopus: 2-s2.0-84877931378
Колекције
Институција/група
VinčaTY - 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://vinar.vin.bg.ac.rs/handle/123456789/5624 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. (C) 2013 Elsevier B.V. All rights reserved. T2 - Journal of Power Sources T1 - Crystal structure analysis and first principle investigation of F doping in LiFePO4 VL - 241 SP - 70 EP - 79 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", 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. (C) 2013 Elsevier B.V. All rights reserved.", journal = "Journal of Power Sources", title = "Crystal structure analysis and first principle investigation of F doping in LiFePO4", volume = "241", pages = "70-79", doi = "10.1016/j.jpowsour.2013.04.109" }
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, 241, 70-79. https://doi.org/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. in Journal of Power Sources. 2013;241:70-79. doi: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" in Journal of Power Sources, 241 (2013):70-79, https://doi.org/10.1016/j.jpowsour.2013.04.109 . .