Please use this identifier to cite or link to this item: https://doi.org/10.1039/d0ta10688g
Title: A chemical map of NaSICON electrode materials for sodium-ion batteries
Authors: GILL BALTEJ SINGH 
Ziliang Wang
Sunkyu Park
Gopalakrishnan Sai Gautam
Jean-Noel Chotard
Laurence Croguennec
Dany Carlier
CHEETHAM, ANTHONY KEVIN 
Christian Masquelier
PIEREMANUELE CANEPA 
Issue Date: 21-Nov-2020
Publisher: Royal Society of Chemistry
Citation: GILL BALTEJ SINGH, Ziliang Wang, Sunkyu Park, Gopalakrishnan Sai Gautam, Jean-Noel Chotard, Laurence Croguennec, Dany Carlier, CHEETHAM, ANTHONY KEVIN, Christian Masquelier, PIEREMANUELE CANEPA (2020-11-21). A chemical map of NaSICON electrode materials for sodium-ion batteries. Journal of Materials Chemistry A 9 (1) : 281-292. ScholarBank@NUS Repository. https://doi.org/10.1039/d0ta10688g
Abstract: Na-ion batteries are promising devices for smart grids and electric vehicles due to the cost effectiveness arising from the overall abundance of sodium (Na) and its even geographical distribution. Among other factors, the energy density of Na-ion batteries is limited by the cathode electrode chemistry. NaSICONbased electrode materials are known for their wide range of electrochemical potentials, high ionic conductivity, and most importantly their structural and thermal stabilities. Using first-principles calculations, we chart the chemical space of 3d transition metal-based NaSICON phosphates with the formula NaxMM0 (PO4)3 (with M and M0 ¼ Ti, V, Cr, Mn, Fe, Co and Ni) to analyze their thermodynamic stabilities and the intercalation voltages for Na+ ions. Specifically, we compute the Na insertion voltages and related properties of 28 distinct NaSICON compositions. We investigate the thermodynamic stability of Na-intercalation in previously unreported NaxMn2(PO4)3 and NaxVCo(PO4)3. The calculated quaternary phase diagrams of the Na–P–O–Co and Na–P–O–Ni chemical systems explain the origin of the suspected instability of Ni and Co-based NaSICON compositions. From our analysis, we are also able to rationalize anomalies in previously reported experimental data in this diverse and important chemical space.
Source Title: Journal of Materials Chemistry A
URI: https://scholarbank.nus.edu.sg/handle/10635/191382
ISSN: 2050-7488
2050-7496
DOI: 10.1039/d0ta10688g
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