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Page 12 of 15 Li et al. J. Mater. Inf. 2025, 5, 21 https://dx.doi.org/10.20517/jmi.2024.87

CONCLUSIONS
In this study, we present a novel approach for screening phosphide compounds as potential cathode
materials for K-ion batteries. Using a combination of GT analysis, BVSE calculations, KMC simulations,
and DFT calculations, we have identified several promising candidates. The GT analysis revealed 30
previously unreported ionic conductors, while BVSE and KMC simulations highlighted 13 potential K-ion
conductors. Among these, K Cu P emerged as the most promising cathode material, with a diffusion
3 2
3
2 -1
-1
-14
coefficient exceeding 1 × 10 cm ·s and a theoretical capacity of 217.42 mAh·g . DFT calculations further
assessed the thermodynamic stability of K Cu P by evaluating its formation energy and energy above the
3 2
3
convex hull and predicting its reaction voltage platform. It is confirmed by DFT calculations that K Cu P
3
3 2
-1
exhibits a reversible capacity of 72.47 mAh·g and a voltage platform of 2.76 V, outperforming the
previously reported K FeP O . Notably, this K Cu P compound demonstrates excellent structural stability,
3 2
7
3
2
2
with a minimal volume change of only 1.47% during charge-discharge cycling. Additionally, K Cu P
3 2
3
benefits from enhanced electronic conductivity, which facilitates high-speed charging. Its low activation
energy of 0.11 eV, high diffusion coefficient of 2.17 × 10 cm ·s , and high conductivity of 1.87 × 10 S·cm
-3
-8
2 -1
-1
at 25 °C collectively contribute to improving the battery’s power density. Overall, this study highlights
K Cu P , discovered through our screening process, as a highly promising cathode material for K-ion
3
3 2
batteries. It also represents an innovative step in exploring phosphides for advanced cathode applications in
energy storage technologies.
DECLARATIONS
Authors’ contributions
Methodology, validation, formal analysis and data curation: Li, Y.; Kabanova, N. A.
Investigation, write-review and editing and visualization: Wang, J.; Blatov, V. A.
Availability of data and materials
The data supporting the findings of this study are included in the Supplementary Materials.
Financial support and sponsorship
This work is supported by the National Natural Science Foundation of China (Grant No. 52272307), the
National Key Research and Development Program of Intergovernmental Cooperation in Science and
Technology (Grant No.2022YFE0141100), and the Fundamental Research Funds for the Central
Universities.
Conflicts of interest
All authors declared that there are no conflicts of interest.

Ethical approval and consent to participate
Not applicable.

Consent for publication
Not applicable.

Copyright
© The Author(s) 2025.

REFERENCES
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