Cu-Zn原电池标准电动势测定实验的计算化学设计

刘宇昂, 刘晓红, 李姝, 叶世海, 李国然, 言天英

Computational Chemistry Design of the Experiment of Determining the Copper-Zinc Glavanic Battery Standard Electromotive Force

Yu'ang Liu, Xiaohong Liu, Shu Li, Shihai Ye, Guoran Li, Tianying Yan

表3 Cu²⁺和Zn²⁺溶剂化自由能的量化计算值

$ {\Delta }{{G}}_{\text{cal}}^{\text{*}} $

，以及相应电极反应

$ \text{的}{{\Delta }}_{\text{r}}{{G}}_{\text{m, c}}^{\text{Ө}} $

和

$ {{\Delta }}_{\text{r}}{{G}}_{\text{m, a}}^{\text{Ө}} $

物种	E_ele(g)/hartree ^*	E_ele(q)/hartree	$ {\Delta }{{G}}_{\text{cal}}^{\text{*}} $/eV	$ {{\Delta }}_{\text{r}}{{G}}_{\text{m, c}}^{\text{Ө}}\text{/eV} $	$ {{\Delta }}_{\text{r}}{{G}}_{\text{m, a}}^{\text{Ө}}\text{/eV} $
Cu²⁺	−1639.16842165	−1639.91593249	−20.2578	−10.8446	–
Zn²⁺	−1778.07288886	−1778.82510413	−20.3858	–	−7.9553