A first principles study of spinel ZnFe2O4 for electrode materials in lithium-ion batteries
Literature Information
Haoyue Guo, Yiman Zhang
Zinc ferrite (ZnFe2O4) is a prospective lithium ion battery (LIB) material, owing to its large theoretical capacity (1000 mA h gā1). Here, we report a density functional study of the discharge process at an early stage from ZnFe2O4 up to LixZnFe2O4 (x = 2), aiming to provide a fundamental understanding of the mechanism. According to our calculations, with x increasing up to 1 the intercalation of Li+ ions prefers octahedral 16c sites, which is accompanied by Zn2+ ion displacement from tetrahedral 8a sites to 16c sites starting at x = 0.25 and a gain in stability, while the stability decreases for 1 < x ⤠2 due to the occupation of Li+ ions at the less active tetrahedral 8a/48f/8b sites. The open-circuit voltages estimated based on the structures of stable intermediates identified by DFT calculations are in good agreement with the experimental values. Our results highlight the importance of the interplay among Li, O2ā, Fe3+ and Zn2+ in enabling their high performance as LIB materials.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













![(1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure (1S,4aR,5R,7S,7aS)-1-(beta-D-Glucopyranosyloxy)-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl alpha-D-galactopyranoside structure](https://static.chemtradehub.com/structs/817/81720-07-2-4ffd.webp)
