Superior Cycling Stability in Zinc‐Ion Batteries with Ca2+‐Induced Cathode‐Electrolyte Interface and Phytic Acid: Experimental Validation of Theoretical Predictions DOI Open Access

Yaoyu Gu,

Yu Zhang,

Mengdong Wei

et al.

Small, Journal Year: 2025, Volume and Issue: unknown

Published: March 24, 2025

This study investigates the impact of Ca2+ and phytic acid (PA) pre-insertion on performance vanadium oxide (V6O13) as a cathode material for aqueous zinc-ion batteries. Ab initio molecular dynamics (AIMD) simulations reveal that diffusion coefficient Ca2⁺ is higher than Zn2+, leading to preferential extraction Ca2⁺. The extracted readily forms dense cathode-electrolyte interphase (CEI) with SO₄2 - electrode surface, effectively mitigating dissolution. Furthermore, density functional theory (DFT) calculations indicate incorporation lowers energy barrier Zn2⁺, facilitating its diffusion. Additionally, PA insertion stabilizes interlayer spacing V6O13, strong chelating ability structure by preventing collapse during cycling. Experimental validation through one-step solvothermal method confirms these theoretical predictions. CaVO-PA composite exhibits excellent cycling stability, capacity retention rate increasing from 60% 102% after 3000 cycles at 10 A g-¹. Even 20 g-¹, it delivers specific 170.2 mAh g-¹ stable Coulombic efficiency. After 000 cycles, shows no significant degradation, demonstrating superior stability high current tolerance, thereby confirming effectiveness CEI in enhancing electrochemical performance.

Language: Английский

Superior Cycling Stability in Zinc‐Ion Batteries with Ca2+‐Induced Cathode‐Electrolyte Interface and Phytic Acid: Experimental Validation of Theoretical Predictions DOI Open Access

Yaoyu Gu,

Yu Zhang,

Mengdong Wei

et al.

Small, Journal Year: 2025, Volume and Issue: unknown

Published: March 24, 2025

This study investigates the impact of Ca2+ and phytic acid (PA) pre-insertion on performance vanadium oxide (V6O13) as a cathode material for aqueous zinc-ion batteries. Ab initio molecular dynamics (AIMD) simulations reveal that diffusion coefficient Ca2⁺ is higher than Zn2+, leading to preferential extraction Ca2⁺. The extracted readily forms dense cathode-electrolyte interphase (CEI) with SO₄2 - electrode surface, effectively mitigating dissolution. Furthermore, density functional theory (DFT) calculations indicate incorporation lowers energy barrier Zn2⁺, facilitating its diffusion. Additionally, PA insertion stabilizes interlayer spacing V6O13, strong chelating ability structure by preventing collapse during cycling. Experimental validation through one-step solvothermal method confirms these theoretical predictions. CaVO-PA composite exhibits excellent cycling stability, capacity retention rate increasing from 60% 102% after 3000 cycles at 10 A g-¹. Even 20 g-¹, it delivers specific 170.2 mAh g-¹ stable Coulombic efficiency. After 000 cycles, shows no significant degradation, demonstrating superior stability high current tolerance, thereby confirming effectiveness CEI in enhancing electrochemical performance.

Language: Английский

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