Journal
PHYSICAL REVIEW MATERIALS
Volume 6, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.6.105401
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Funding
- Paderborn Centre for Parallel Computing (PC2)
- Hochstleistungs-Rechenzentrum Stuttgart (HLRS)
- Deutsche Forschungsgemeinschaft (DFG) [TRR 142/3-2022, 231447078]
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The electrochemical performance of potassium titanyl arsenate (KTA) as the cathode and anode in K-ion batteries was calculated using density-functional theory. The results showed that KTA-based K-ion batteries have a higher working voltage and moderate volume change, suggesting that KTA is a promising electrode material.
The electrochemical performance of potassium titanyl arsenate (KTiOAsO4, KTA) as the cathode and anode in K-ion batteries is calculated within density-functional theory. Cathodes and anodes are modeled using K-deficient K1-xTiOAsO4 (x = 0.0-1.0) and K-doped KTiOAsO4Kx (x = 0.0-0.5), respectively. For KTA cathodes/anodes a slightly larger/smaller open circuit voltage is found than predicted for potassium titanyl phosphate. The present results suggest that a solely KTA-based K-ion battery can reach an average working voltage of about 3.8 V. The migration barriers of K vacancies and K dopants are found to be smaller than 750 meV. In addition, the present calculations show a very moderate volume expansion and shrinkage upon K intercalation and deintercalation. Our results suggest KTA to be a promising electrode material for K-ion batteries.
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