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| 001 | 867204 | ||
| 005 | 20240711085641.0 | ||
| 024 | 7 | _ | |a 10.1039/C9CP03838H |2 doi |
| 024 | 7 | _ | |a 1463-9076 |2 ISSN |
| 024 | 7 | _ | |a 1463-9084 |2 ISSN |
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| 100 | 1 | _ | |a Sharma, Monika |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Size induced structural changes in maricite-NaFePO 4 : an in-depth study by experiment and simulations |
| 260 | _ | _ | |a Cambridge |c 2019 |b RSC Publ. |
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| 520 | _ | _ | |a Rechargeable batteries based on the most abundant elements, such as sodium and iron, have a great potential in the development of cost effective sodium ion batteries for large scale energy storage devices. We report, for the first time, crystallite size dependent structural investigations on maricite-NaFePO4 through X-ray diffraction, X-ray absorption spectroscopy and theoretical simulations. Rietveld refinement analysis on the X-ray diffraction data reveals that a decrease in the unit cell parameters leads to volume contraction upon reduction in the crystallite size. Further, the atomic multiplet simulations on X-ray absorption spectra provide unequivocally a change in the site symmetry of transition metal ions. The high resolution oxygen K-edge spectra reveal a substantial change in the bonding character with the reduction of crystallite size, which is the fundamental cause for the change in the unit cell parameters of maricite-NaFePO4. In parallel, we performed first-principles density functional theory (DFT) calculations on maricite-NaFePO4 with different sodium ion vacancy concentrations. The obtained structural parameters are in excellent agreement with the experimental observations on the mesostructured maricite-NaFePO4. The volumetric changes with respect to crystallite size are related to the compressive strain, resulting in the improvement in the electronic diffusivity. The nano-crystalline maricite-NaFePO4 with improved kinetics will open a new avenue for its usage as a cathode material in sodium ion batteries. |
| 536 | _ | _ | |a 131 - Electrochemical Storage (POF3-131) |0 G:(DE-HGF)POF3-131 |c POF3-131 |f POF III |x 0 |
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| 700 | 1 | _ | |a Gupta, Mukul |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Kaghazchi, Payam |0 P:(DE-Juel1)174502 |b 2 |
| 700 | 1 | _ | |a Murugavel, Sevi |0 P:(DE-HGF)0 |b 3 |e Corresponding author |
| 773 | _ | _ | |a 10.1039/C9CP03838H |g Vol. 21, no. 45, p. 25206 - 25214 |0 PERI:(DE-600)1476244-4 |n 45 |p 25206 - 25214 |t Physical chemistry, chemical physics |v 21 |y 2019 |x 1463-9084 |
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| 856 | 4 | _ | |y Published on 2019-10-21. Available in OpenAccess from 2020-10-21. |u https://juser.fz-juelich.de/record/867204/files/PCCP.pdf |
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