Presentation Information
[18a-PB1-22]Local Structure Prediction and Charge–Discharge Stability Analysis of Fluoride-Ion Cathode Material SrFeO2Fx
〇Subaru Shibusawa1, Alex Kutana1, Ryoji Asahi1 (1.Nagoya Univ.)
Keywords:
fluoride ion,solid-state battery,first-principles calculation
SrFeO2Fx enables topotactic insertion and extraction of F- ions and has attracted attention as a cathode material for all-solid-state fluoride-ion batteries. However, the details of its local structure remain unclear. In this study, we generated SrFeO2Fx structures with various local configurations using first-principles calculations and a generative model and investigated the volume change during charge/discharge associated with F insertion/extraction. The generative model identified a previously unknown, lowest-energy structure at x = 1. We found that the volume change upon charge/discharge is large in the ordered model, whereas it is suppressed in locally disordered structures.