Layered CrO2<middle dot>nH2O as a cathode material for aqueous zinc-ion batteries: ab initio study

被引:0
|
作者
Liu, Lu [1 ]
He, Zixi [1 ]
Wu, Binghan [1 ]
Song, Hongjia [1 ]
Zhong, Xiangli [1 ]
Wang, Jinbin [1 ]
Zou, Daifeng [2 ]
Cheng, Juanjuan [2 ]
机构
[1] Xiangtan Univ, Sch Mat Sci & Engn, Key Lab Low Dimens Mat & Applicat Technol, Xiangtan 411105, Peoples R China
[2] Hunan Univ Sci & Technol, Sch Mat Sci & Engn, Dept Phys & Elect Sci, Hunan Prov Key Lab Adv Mat New Energy Storage & Co, Xiangtan 411201, Peoples R China
基金
中国国家自然科学基金;
关键词
WATER; INTERCALATION; HYDRATION; MECHANISM; OXIDES; H+;
D O I
10.1039/d4cp02704c
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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<middle dot>nH(2)O, 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<middle dot>nH(2)O 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.
引用
收藏
页码:23811 / 23822
页数:12
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