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September 7, 2025Advanced Functional Materials

Atomic‐Scale Understanding of K⁺ Reversibility in δ‐K0.5V₂O₅: Synergistic Experimental and First‐Principles Study

Shrishreshtha A. Sahu Kaustav Bhattacharjee Samim Reza Milind V. Kulkarni Ramchandra S. Kalubarme

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Key Points

δ-K0.5V2O5 exhibits enhanced redox capacity of 97 mAh·g-1 at C/20 and 71% capacity retention over 300 cycles.
Operando XRD and DFT+U calculations confirm stable lattice distortion and efficient K+ extraction dynamics during cycling.
Observations of Burstein-Moss shift and unique half-metallicity highlight the exotic behavior of δ-K0.5V2O5.
Molecular orbital theory elucidates band diagrams, indicating significant electron transfer and tunable bandgaps under potassiation.

Implication

Experimental and theoretical insights on K+ diffusion and material behavior in δ-K0.5V2O5, suggesting robust cathode performance.

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Cite This Study

Sahu et al. (2025) studied this question.

synapsesocial.com/papers/68c199da9b7b07f3a061b07b https://doi.org/10.1002/adfm.202516677

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