Berlin 2024 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 36: Poster III
HL 36.51: Poster
Wednesday, March 20, 2024, 18:00–20:30, Poster E
Electrochemical properties of F-doped RbTiOPO4 (RTP:F) predicted from first principles — •Yingjie Xie, Uwe Gerstmann, Wolf Gero Schmidt, and Adriana Bocchini — Universität Paderborn, 33095 Paderborn, Germany
Battery technologies based on heavier alkali ions are considered promising candidates to substitute for current Li-based technologies. However, due to the larger ionic radii, new electrode materials are required to guarantee, e.g., high energy densities, a fast ion (de)intercalation, and a robust long-term operation. In this context, many recent studies suggest the potassium titanyl phosphate (KTiOPO4, KTP) crystals as promising electrodes in alkali-ion batteries [1-4].
Here, we characterize the structural properties of a novel KTP-type material, i.e., RbTiPO4F (RTP:F), and discuss its electrochemical performance for Rb-ion batteries (RIBs) using density functional theory (DFT). The material shows promising electrochemical properties for cathode application: A rather high average voltages of more than 2.8 V and a modest volume shrinkage of less than 13% are predicted upon the deintercalation of Rb.
[1] Fedotov et al., Chem. Mater. 26, 411 (2016)
[2] Fedotov et al., J. Mater. Chem. 6, 14420 (2018)
[3] Huang et al., J. Phys. Lett. 12, 2721 (2021)
[4] Bocchini et al., Phys. Rev. Materials 6, 105401 (2022)
Keywords: Rb-ion batteries; cathode materials; F-doped RbTiOPO$_{4}$; potassium titanyl phosphate