Spinel ferrites, AFe2O4 (A = Zn, Mg), are prospective anode materials in Li-ion batteries (LIBs), owing to their high theoretical capacity and abundant reserve. Nevertheless, these ferrites materials suffer from capacity fading upon cycling. To improve the materials performances in a rational way, density functional theory (DFT) calculations were carried out to investigate the discharge process from AFe2O4 up to Li2AFe2O4, being able to well reproduce the discharge voltages measured experimentally. Such agreement enabled in-depth understanding of mechanisms at atomic level. In particular the essential role that surfaces play during early discharge stage was identified for the first time. Furthermore, the variation in discharge performances of AFe2O4 with the intrinsic property and distribution of A2+ were also rationalized. Our research not only highlighted the importance of the interplay among Li, O2-, Fe3+ and A2+ in enabling the high performance as LIBs materials; but also provided a design strategy for more stable particle morphologies with enhanced discharge performance.

Theoretical study of spinel electrode materials in Li-ion battery

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.