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Layered CrO2·nH2O as a cathode material for aqueous zinc-ion batteries: ab initio study
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-09-04 , DOI: 10.1039/d4cp02704c Lu Liu 1 , Zixi He 1 , Binghan Wu 1 , Hongjia Song 1 , Xiangli Zhong 1 , Jinbin Wang 1 , Daifeng Zou 2 , Juanjuan Cheng 2
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2024-09-04 , DOI: 10.1039/d4cp02704c Lu Liu 1 , Zixi He 1 , Binghan Wu 1 , Hongjia Song 1 , Xiangli Zhong 1 , Jinbin Wang 1 , Daifeng Zou 2 , Juanjuan Cheng 2
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Aqueous zinc-ion batteries are considered potential large-scale energy storage systems due to their low cost, environmentally friendly nature, and high safety. However, the development of high energy density cathode materials and uncertain reaction mechanisms remains a major challenge. In this work, the reaction mechanism, discharge voltage and diffusion properties of layered CrO2 as a cathode material for aqueous zinc-ion batteries were studied using first-principles calculations, and the effect of pre-intercalated structural water on the electrochemical performance of CrO2 electrodes is also discussed. The results show that CrO2 exhibits high average discharge voltages (2.65 V for H insertion (pH = 7) and 1.97 V for Zn insertion) and medium theoretical capacities (319 mA h g−1 (H and Zn)). The H intercalation voltage strongly depends on the pH value of the electrolyte. The H/Zn co-insertion mechanism occurs at low hydrogen concentrations (c(H) ≤ 0.125), where the initial insertion of H reduces the total amount of subsequent Zn insertion. For the substrate containing structured water (CrO2·nH2O, n ≥ 0.5), the average voltage of Zn insertion is significantly increased, while the average voltage of H slightly decreases. In addition, the pre-intercalated water strategy significantly improved the diffusion properties of H and Zn. This study shows that layered CrO2·nH2O is a promising cathode material for aqueous zinc-ion batteries, and also provides theoretical guidance for the development of high-performance cathode materials for aqueous zinc-ion batteries.
中文翻译：
层状CrO2·nH2O作为水系锌离子电池正极材料：从头算研究
水系锌离子电池因其成本低、环境友好、安全性高而被认为是潜在的大规模储能系统。然而，高能量密度正极材料的开发和不确定的反应机制仍然是一个重大挑战。本工作利用第一性原理计算研究了层状CrO 2作为水系锌离子电池正极材料的反应机理、放电电压和扩散性能，以及预插层结构水对CrO电化学性能的影响。还讨论了2个电极。结果表明，CrO 2表现出高平均放电电压（H插入（pH = 7）为2.65 V，Zn插入为1.97 V）和中等理论容量（319 mA hg -1 （H和Zn））。 H嵌入电压很大程度上取决于电解质的pH值。 H/Zn 共插入机制发生在低氢浓度 ( c (H) ≤ 0.125) 下，其中 H 的初始插入减少了后续 Zn 插入的总量。对于含有结构水（CrO 2 · n H 2 O， n≥0.5 ）的基底，Zn插入的平均电压显着增加，而H的平均电压略有下降。此外，预插水策略显着改善了H和Zn的扩散性能。 该研究表明层状CrO 2 · n H 2 O是一种很有前景的水系锌离子电池正极材料，也为水系锌离子电池高性能正极材料的开发提供了理论指导。
更新日期：2024-09-04
中文翻译：
层状CrO2·nH2O作为水系锌离子电池正极材料：从头算研究
水系锌离子电池因其成本低、环境友好、安全性高而被认为是潜在的大规模储能系统。然而，高能量密度正极材料的开发和不确定的反应机制仍然是一个重大挑战。本工作利用第一性原理计算研究了层状CrO 2作为水系锌离子电池正极材料的反应机理、放电电压和扩散性能，以及预插层结构水对CrO电化学性能的影响。还讨论了2个电极。结果表明，CrO 2表现出高平均放电电压（H插入（pH = 7）为2.65 V，Zn插入为1.97 V）和中等理论容量（319 mA hg -1 （H和Zn））。 H嵌入电压很大程度上取决于电解质的pH值。 H/Zn 共插入机制发生在低氢浓度 ( c (H) ≤ 0.125) 下，其中 H 的初始插入减少了后续 Zn 插入的总量。对于含有结构水（CrO 2 · n H 2 O， n≥0.5 ）的基底，Zn插入的平均电压显着增加，而H的平均电压略有下降。此外，预插水策略显着改善了H和Zn的扩散性能。 该研究表明层状CrO 2 · n H 2 O是一种很有前景的水系锌离子电池正极材料，也为水系锌离子电池高性能正极材料的开发提供了理论指导。
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