材料科学
单独一对
密度泛函理论
阴极
化学物理
法拉第效率
电池(电)
电化学
纳米技术
物理化学
计算化学
分子
有机化学
电极
化学
热力学
功率(物理)
物理
作者
Yuanming Tan,Zengren Tao,Yuanfei Zhu,Chen Zhao,Anding Wang,Shimei Lai,Yangyi Yang
标识
DOI:10.1021/acsami.2c12962
摘要
Iodine is considered to have broad application prospects in the field of electrochemical energy storage. However, the high solubility of I3- severely hampers its practical application, and the lack of research on the anchoring mechanism of I3- has seriously hindered the development of advanced cathode materials for iodine batteries. Herein, based on the molecular orbital theory, we studied the charge-transfer interaction between the acceptor of I3- with a σ* empty antibonding orbital and the donor of pyrimidine nitrogen with lone-pair electrons, which is proved by the results of UV-vis absorption spectroscopy, Raman spectroscopy, and density functional theory (DFT) calculations. The prepared dual-ion battery (DIB) exhibits a high voltage platform of 1.2 V, a remarkable discharge-specific capacity of up to 207 mAh g-1, and an energy density of 233 Wh kg-1 at a current density of 5 A g-1, as well as outstanding cycle stability (operating stably for 5000 cycles) with a high Coulombic efficiency of 97%, demonstrating excellent electrochemical performance and a promising prospect in stationary energy storage.
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