Cu<sup>2+</sup> Intercalation and Structural Water Enhance Electrochemical Performance of Cathode in Zinc-Ion Batteries

Cu<sup>2+</sup> Intercalation and Structural Water Enhance Electrochemical Performance of Cathode in Zinc-Ion Batteries

This study investigates the performance of Cu-intercalated V<sub>3</sub>O<sub>7</sub>·H<sub>2</sub>O (CuVOH) as a cathode material for aqueous zinc-ion batteries (AZIBs). Density Functional Theory (DFT) calculations were conducted to explore the effects of Cu<s...

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Bibliographic Details
Main Authors: He Lin, Mengdong Wei, Yu Zhang
Format: Article
Language:English
Published: MDPI AG 2025-07-01
Series:Molecules
Subjects:
zinc-ion batteries
cathode materials
copper
structural water
Online Access:https://www.mdpi.com/1420-3049/30/15/3092
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Summary:This study investigates the performance of Cu-intercalated V<sub>3</sub>O<sub>7</sub>·H<sub>2</sub>O (CuVOH) as a cathode material for aqueous zinc-ion batteries (AZIBs). Density Functional Theory (DFT) calculations were conducted to explore the effects of Cu<sup>2+</sup> incorporation and structural water on the electrochemical performance of VOH. The results indicated that Cu<sup>2+</sup> and structural water enhance Zn<sup>2+</sup> diffusion by reducing electrostatic resistance and facilitating faster transport. Based on these insights, CuVOH nanobelts were synthesized via a one-step hydrothermal method. The experimental results confirmed the DFT predictions, demonstrating that CuVOH exhibited an initial discharge capacity of 336.1 mAh g<sup>−1</sup> at 0.2 A g<sup>−1</sup> and maintained a high cycling stability with 98.7% retention after 1000 cycles at 10 A g<sup>−1</sup>. The incorporation of Cu<sup>2+</sup> pillars and interlayer water improved the structural stability and Zn<sup>2+</sup> diffusion, offering enhanced rate performance and long-term cycling stability. The study highlights the effective integration of computational and experimental methods to optimize cathode materials for high-performance AZIBs, providing a promising strategy for the development of stable and efficient energy storage systems.
ISSN:1420-3049

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