SKM 2023 – wissenschaftliches Programm
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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur
KFM 6: Poster
KFM 6.17: Poster
Dienstag, 28. März 2023, 17:00–19:00, P3
RbTiPO4F: A novel electrode material? — •Yingjie Xie, Uwe Gerstmann, Wolf Gero Schmidt, and Adriana Bocchini — Universität Paderborn, 33095 Paderborn, Germany
The development of renewable forms of energy goes hand in hand with the search for efficient energy storages. Battery technologies based on metal ions heavier than Li are discussed as a greener, more efficient, and less expensive energy storage alternative to lithium-ions in batteries. However, because of 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 indicate the potassium titanyl phosphate (KTiOPO4, KTP) family as a promising electrode in alkali-ion batteries [1-4].
Here, we investigate the suitability of RbTiPO4F as a cathode for Rb-ion batteries using density functional theory (DFT). Particular attention is paid to the average voltages and the volume shrinkage caused by the deintercalation of Rb atoms from the crystal.
[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)