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- W3216349399 abstract "We elucidate the thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, Na$_x$V$_2$(PO$_4$)$_3$, for promising Na-ion batteries with high-power density. This is the first report of a computational temperature-composition phase diagram of the NaSICON-type electrode Na$_x$V$_2$(PO$_4$)$_3$. We identify two thermodynamically stable phases at the compositions Na$_2$V$_2$(PO$_4$)$_3$ and Na$_{3.5}$V$_2$(PO$_4$)$_3$, and their structural features are described for the first time based on our computational analysis. We unveil the crystal-structure and the electronic-structure origins of the ground-state compositions associated with specific Na/vacancy arrangements, which are driven by charge orderings on the vanadium sites. These results are significant for the optimization of high-energy and power densities electrodes for sustainable Na-ion batteries" @default.
- W3216349399 created "2021-12-06" @default.
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- W3216349399 date "2022-01-01" @default.
- W3216349399 modified "2023-10-10" @default.
- W3216349399 title "Phase stability and sodium-vacancy orderings in a NaSICON electrode" @default.
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- W3216349399 doi "https://doi.org/10.1039/d1ta09249a" @default.
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