双层
阳极
材料科学
密度泛函理论
化学物理
离子
扩散
带隙
共价键
半导体
纳米技术
光电子学
化学
计算化学
物理化学
膜
热力学
有机化学
电极
物理
生物化学
作者
Sitong Liu,Bo Liu,Meidong Yu,Hanyu Gao,Haipeng Guo,Dai Jiang,Shenbo Yang,Yufeng Wen,Yabei Wu
摘要
The rational design of high-performance anode materials is crucial for the development of rechargeable Na-ion batteries (NIBs) and K-ion batteries (KIBs). In this study, based on density functional theory (DFT) calculations, we have systematically investigated the possibility of a bilayer triazine-based covalent organic framework (bilayer TCOF) as an anode for NIBs and KIBs. The calculation of the electronic band structure shows that the bilayer TCOF is a direct band gap semiconductor with a band gap of 2.01 eV. After the adsorption of Na/K at the most favorable sites, the bilayer TCOF transitions from a semiconductor to a metal state, guaranteeing good electronic conductivity. The low diffusion barriers of the bilayer TCOF are 0.45 and 0.26 eV, respectively, indicating a fast diffusion rate of Na/K ions. In addition, the bilayer TCOF has a theoretical storage capacity of up to 628 mA h g-1. Finally, it is found that the average voltage of the bilayer TCOF for NIBs and KIBs is 0.53 and 0.48 V, respectively. Based on these results, we can conclude that the bilayer TCOF may be a suitable anode material for NIBs and KIBs.
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