碱金属
沸石咪唑盐骨架
阳极
材料科学
密度泛函理论
Atom(片上系统)
吸附
插层(化学)
离子
金属
扩散
带隙
无机化学
金属有机骨架
化学
物理化学
计算化学
热力学
冶金
有机化学
电极
物理
光电子学
计算机科学
嵌入式系统
作者
Yingjian Yu,Dongxu Wang,Jian Luo,Youlin Xiang
标识
DOI:10.1016/j.colsurfa.2022.130802
摘要
Zeolitic imidazolate frameworks (ZIFs) have been investigated experimentally as anodes for Na and K ion batteries. In this work, atomic ZIF-8 models with Zn vacancies have been constructed and the adsorption and diffusion properties of alkali metal atoms are analyzed by density functional theory (DFT) calculations. Zinc vacancies have strong adsorption energy for alkali metal atoms, especially when the first atom is inserted. Additionally, the intercalation of alkali metal atoms would reduce energy band gap of ZIF-8 from 4.85 eV to 4.31 eV for Na and 3.82 eV for K. Moreover, alkali metal atoms can diffuse smoothly in ZIF-8, and the energy barriers are 0.10 eV for Li, 0.45 eV for Na and 0.66 eV for K, respectively. This work deeply explores the interaction mechanism between alkali metals and ZIF-8 theoretically, and provides a reference for the future design of porous carbon materials as anodes for metal ion batteries.
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