Crystal structure analysis and first principle investigation of F doping in LiFePO4
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...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Milović, Miloš [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2013transfer abstract |
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| Schlagwörter: |
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| Umfang: |
10 |
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| Übergeordnetes Werk: |
Enthalten in: Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method - Xiao, Hong ELSEVIER, 2013, the international journal on the science and technology of electrochemical energy systems, New York, NY [u.a.] |
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| Übergeordnetes Werk: |
volume:241 ; year:2013 ; day:1 ; month:11 ; pages:70-79 ; extent:10 |
| Links: |
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| DOI / URN: |
10.1016/j.jpowsour.2013.04.109 |
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ELV011583908 |
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| 520 | |a 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. | ||
| 520 | |a 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. | ||
| 650 | 7 | |a Fluorine doping |2 Elsevier | |
| 650 | 7 | |a Cathode |2 Elsevier | |
| 650 | 7 | |a Electronic band structure |2 Elsevier | |
| 650 | 7 | |a Lithium iron phosphate (LiFePO4) |2 Elsevier | |
| 650 | 7 | |a Rietveld analysis |2 Elsevier | |
| 700 | 1 | |a Jugović, Dragana |4 oth | |
| 700 | 1 | |a Cvjetićanin, Nikola |4 oth | |
| 700 | 1 | |a Uskoković, Dragan |4 oth | |
| 700 | 1 | |a Milošević, Aleksandar S. |4 oth | |
| 700 | 1 | |a Popović, Zoran S. |4 oth | |
| 700 | 1 | |a Vukajlović, Filip R. |4 oth | |
| 773 | 0 | 8 | |i Enthalten in |n Elsevier |a Xiao, Hong ELSEVIER |t Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method |d 2013 |d the international journal on the science and technology of electrochemical energy systems |g New York, NY [u.a.] |w (DE-627)ELV00098745X |
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10.1016/j.jpowsour.2013.04.109 doi GBVA2013012000022.pica (DE-627)ELV011583908 (ELSEVIER)S0378-7753(13)00717-9 DE-627 ger DE-627 rakwb eng 620 620 DE-600 690 VZ 50.92 bkl Milović, Miloš verfasserin aut Crystal structure analysis and first principle investigation of F doping in LiFePO4 2013transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 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. Fluorine doping Elsevier Cathode Elsevier Electronic band structure Elsevier Lithium iron phosphate (LiFePO4) Elsevier Rietveld analysis Elsevier Jugović, Dragana oth Cvjetićanin, Nikola oth Uskoković, Dragan oth Milošević, Aleksandar S. oth Popović, Zoran S. oth Vukajlović, Filip R. oth Enthalten in Elsevier Xiao, Hong ELSEVIER Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method 2013 the international journal on the science and technology of electrochemical energy systems New York, NY [u.a.] (DE-627)ELV00098745X volume:241 year:2013 day:1 month:11 pages:70-79 extent:10 https://doi.org/10.1016/j.jpowsour.2013.04.109 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 50.92 Meerestechnik VZ AR 241 2013 1 1101 70-79 10 045F 620 |
| spelling |
10.1016/j.jpowsour.2013.04.109 doi GBVA2013012000022.pica (DE-627)ELV011583908 (ELSEVIER)S0378-7753(13)00717-9 DE-627 ger DE-627 rakwb eng 620 620 DE-600 690 VZ 50.92 bkl Milović, Miloš verfasserin aut Crystal structure analysis and first principle investigation of F doping in LiFePO4 2013transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 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. Fluorine doping Elsevier Cathode Elsevier Electronic band structure Elsevier Lithium iron phosphate (LiFePO4) Elsevier Rietveld analysis Elsevier Jugović, Dragana oth Cvjetićanin, Nikola oth Uskoković, Dragan oth Milošević, Aleksandar S. oth Popović, Zoran S. oth Vukajlović, Filip R. oth Enthalten in Elsevier Xiao, Hong ELSEVIER Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method 2013 the international journal on the science and technology of electrochemical energy systems New York, NY [u.a.] (DE-627)ELV00098745X volume:241 year:2013 day:1 month:11 pages:70-79 extent:10 https://doi.org/10.1016/j.jpowsour.2013.04.109 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 50.92 Meerestechnik VZ AR 241 2013 1 1101 70-79 10 045F 620 |
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10.1016/j.jpowsour.2013.04.109 doi GBVA2013012000022.pica (DE-627)ELV011583908 (ELSEVIER)S0378-7753(13)00717-9 DE-627 ger DE-627 rakwb eng 620 620 DE-600 690 VZ 50.92 bkl Milović, Miloš verfasserin aut Crystal structure analysis and first principle investigation of F doping in LiFePO4 2013transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 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. Fluorine doping Elsevier Cathode Elsevier Electronic band structure Elsevier Lithium iron phosphate (LiFePO4) Elsevier Rietveld analysis Elsevier Jugović, Dragana oth Cvjetićanin, Nikola oth Uskoković, Dragan oth Milošević, Aleksandar S. oth Popović, Zoran S. oth Vukajlović, Filip R. oth Enthalten in Elsevier Xiao, Hong ELSEVIER Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method 2013 the international journal on the science and technology of electrochemical energy systems New York, NY [u.a.] (DE-627)ELV00098745X volume:241 year:2013 day:1 month:11 pages:70-79 extent:10 https://doi.org/10.1016/j.jpowsour.2013.04.109 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 50.92 Meerestechnik VZ AR 241 2013 1 1101 70-79 10 045F 620 |
| allfieldsGer |
10.1016/j.jpowsour.2013.04.109 doi GBVA2013012000022.pica (DE-627)ELV011583908 (ELSEVIER)S0378-7753(13)00717-9 DE-627 ger DE-627 rakwb eng 620 620 DE-600 690 VZ 50.92 bkl Milović, Miloš verfasserin aut Crystal structure analysis and first principle investigation of F doping in LiFePO4 2013transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 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. Fluorine doping Elsevier Cathode Elsevier Electronic band structure Elsevier Lithium iron phosphate (LiFePO4) Elsevier Rietveld analysis Elsevier Jugović, Dragana oth Cvjetićanin, Nikola oth Uskoković, Dragan oth Milošević, Aleksandar S. oth Popović, Zoran S. oth Vukajlović, Filip R. oth Enthalten in Elsevier Xiao, Hong ELSEVIER Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method 2013 the international journal on the science and technology of electrochemical energy systems New York, NY [u.a.] (DE-627)ELV00098745X volume:241 year:2013 day:1 month:11 pages:70-79 extent:10 https://doi.org/10.1016/j.jpowsour.2013.04.109 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 50.92 Meerestechnik VZ AR 241 2013 1 1101 70-79 10 045F 620 |
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10.1016/j.jpowsour.2013.04.109 doi GBVA2013012000022.pica (DE-627)ELV011583908 (ELSEVIER)S0378-7753(13)00717-9 DE-627 ger DE-627 rakwb eng 620 620 DE-600 690 VZ 50.92 bkl Milović, Miloš verfasserin aut Crystal structure analysis and first principle investigation of F doping in LiFePO4 2013transfer abstract 10 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier 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. 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. Fluorine doping Elsevier Cathode Elsevier Electronic band structure Elsevier Lithium iron phosphate (LiFePO4) Elsevier Rietveld analysis Elsevier Jugović, Dragana oth Cvjetićanin, Nikola oth Uskoković, Dragan oth Milošević, Aleksandar S. oth Popović, Zoran S. oth Vukajlović, Filip R. oth Enthalten in Elsevier Xiao, Hong ELSEVIER Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method 2013 the international journal on the science and technology of electrochemical energy systems New York, NY [u.a.] (DE-627)ELV00098745X volume:241 year:2013 day:1 month:11 pages:70-79 extent:10 https://doi.org/10.1016/j.jpowsour.2013.04.109 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 50.92 Meerestechnik VZ AR 241 2013 1 1101 70-79 10 045F 620 |
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English |
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Enthalten in Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method New York, NY [u.a.] volume:241 year:2013 day:1 month:11 pages:70-79 extent:10 |
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Enthalten in Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method New York, NY [u.a.] volume:241 year:2013 day:1 month:11 pages:70-79 extent:10 |
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Fluorine doping Cathode Electronic band structure Lithium iron phosphate (LiFePO4) Rietveld analysis |
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Numerical modeling of wave–current forces acting on horizontal cylinder of marine structures by VOF method |
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Milović, Miloš @@aut@@ Jugović, Dragana @@oth@@ Cvjetićanin, Nikola @@oth@@ Uskoković, Dragan @@oth@@ Milošević, Aleksandar S. @@oth@@ Popović, Zoran S. @@oth@@ Vukajlović, Filip R. @@oth@@ |
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Crystal structure analysis and first principle investigation of F doping in LiFePO4 |
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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. |
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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. |
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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. |
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Crystal structure analysis and first principle investigation of F doping in LiFePO4 |
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