Cu-Zn原电池标准电动势测定实验的计算化学设计  

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

作　　者：刘宇昂 刘晓红 李姝 叶世海 李国然 言天英 Yu’ang Liu;Xiaohong Liu;Shu Li;Shihai Ye;Guoran Li;Tianying Yan(School of Materials Science and Engineering,Nankai University,Tianjin 300350,China)

机构地区：[1]南开大学材料科学与工程学院,天津300350

出　　处：《大学化学》2023年第9期227-233,共7页University Chemistry

基　　金：南开大学2022年实验教学课程改革项目(22NKSYJC04);国家自然科学基金(21703108,22273040);南开大学材料科学与工程学院2021年本科教育教学改革项目。

摘　　要：基于量子化学计算软件Gaussian 16,对“电动势的测定”这一经典物理化学实验进行了计算化学设计。用密度泛函方法计算了Cu^(2+)和Zn^(2+)的溶剂化自由能,通过热力学循环计算得到电池反应的标准摩尔吉布斯自由能变,进而求出Cu-Zn原电池的标准电动势。该实验旨在帮助学生加深对标准摩尔吉布斯自由能、电极电势和能斯特方程等物理化学基本概念的理解,发挥学生的主观能动性,培养学生设计实验能力、动手实践能力以及科学思维。Based on the quantum chemical calculation software Gaussian 16,a computational chemistry design was carried out for the classical physical chemistry experiment“Determination of electromotive force”.The solvation free energy of Cu^(2+)and Zn^(2+)was calculated by density functional theory,and then the standard molar Gibbs free energy change of the cell reaction was computed through the thermodynamic cycle.The standard electromotive force of the Cu-Zn glavanic battery was further derived.The experiment aims to deepen students’understanding of the basic physical chemistry concept,such as standard molar Gibbs free energy,electrode potential and Nernst equation,to give full play to students’subjective initiative,and to cultivate students’abilities of experiment designing,practice and scientific thinking.

关 键 词：原电池 标准电动势 热力学循环 溶剂化自由能 计算化学实验 

分 类 号：G64[文化科学—高等教育学] O6[文化科学—教育学]