Please use this identifier to cite or link to this item: https://doi.org/10.1039/d1ta09249a
Title: Phase stability and sodium-vacancy orderings in a NaSICON electrode
Authors: Wang, Ziliang
Park, Sunkyu
Deng, Zeyu 
Carlier, Dany
Chotard, Jean-Noel
Croguennec, Laurence
Gautam, Gopalakrishnan Sai
Cheetham, Anthony K
Masquelier, Christian
Canepa, Pieremanuele 
Keywords: Science & Technology
Physical Sciences
Technology
Chemistry, Physical
Energy & Fuels
Materials Science, Multidisciplinary
Chemistry
Materials Science
TOTAL-ENERGY CALCULATIONS
RECHARGEABLE BATTERY
CRYSTAL-CHEMISTRY
ION BATTERIES
LIFEPO4
NA
SYSTEM
TRANSITION
CATHODE
LITHIUM
Issue Date: 2-Dec-2021
Publisher: ROYAL SOC CHEMISTRY
Citation: Wang, Ziliang, Park, Sunkyu, Deng, Zeyu, Carlier, Dany, Chotard, Jean-Noel, Croguennec, Laurence, Gautam, Gopalakrishnan Sai, Cheetham, Anthony K, Masquelier, Christian, Canepa, Pieremanuele (2021-12-02). Phase stability and sodium-vacancy orderings in a NaSICON electrode. JOURNAL OF MATERIALS CHEMISTRY A 10 (1) : 209-217. ScholarBank@NUS Repository. https://doi.org/10.1039/d1ta09249a
Abstract: We elucidate the complex thermodynamics of sodium (Na) intercalation into the sodium super-ionic conductor (NaSICON)-type electrode, NaxV2(PO4)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 NaxV2(PO4)3. Based on our computational data, we identify a thermodynamically stable phase with a composition of Na2V2(PO4)3and describe its structural features. We also identify another metastable configuration that can occur at room temperature, namely Na3.5V2(PO4)3. 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 density electrodes for sustainable Na-ion batteries.
Source Title: JOURNAL OF MATERIALS CHEMISTRY A
URI: https://scholarbank.nus.edu.sg/handle/10635/213476
ISSN: 20507488
20507496
DOI: 10.1039/d1ta09249a
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