Journal
JOURNAL OF MATERIALS CHEMISTRY A
Volume 3, Issue 24, Pages 12992-12999Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ta01616a
Keywords
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Funding
- US-India Partnership to Advance Clean Energy-Research (PACER) for the Solar Energy Research Institute for India and the United States (SERIIUS)
- U.S. Department of Energy (Office of Science, Office of Basic Energy Sciences, and Energy Efficiency and Renewable Energy, Solar Energy Technology Program) [DE-AC36-08GO28308]
- Government of India, through the Department of Science and Technology [IUSSTF/JCERDC-SERIIUS/2012]
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Using first-principles simulations, we predict a high-performance solid electrolyte with composition Na10GeP2S12 for use in sodium-sulfur (Na-S) batteries. The thermodynamic stability of its structure is established through determination of decomposition reaction energies and phonons, while Na-ionic conductivity is obtained using ab initio molecular dynamics at elevated temperatures. Our estimate of the room-temperature (RT) conductivity is 4.7 x 10(-3) S cm(-1), which is slightly higher than those of other superionic solid electrolytes such as beta ''-alumina and Na3Zr2Si2PO12, currently used in practical high-temperature Na-S batteries. Activation energy obtained from the Arrhenius plot (in the range 8001400 K) is 0.2 eV, which is slightly lower than the typical values exhibited by other ceramic conductors (0.25-1 V) (Hueso et al., Energy Environ. Sci., 2013, 6, 734). We show that soft Na-S phonon modes are responsible for its thermodynamic stability and the lower activation barrier for diffusion of Na-ions. Finally, the calculated electronic bandgap of 2.7 eV (a wide electrochemical window) augurs well for its safe use in sodium batteries. Opening up a possibility for realizing RT operation of Na-S batteries, our prediction of a new phase in the Na-Ge-P-S system will stimulate experimental studies of the material.
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