Cu-Zn原电池标准电动势测定实验的计算化学设计

doi:10.3866/PKU.DXHX202211089

Abstract

Abstract:

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 Cu²⁺ and Zn²⁺ 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.

Key words: Glavanic battery, Standard electromotive force, Thermodynamic cycle, Solvation free energy, Computational chemistry experiment

Yu'ang Liu, Xiaohong Liu, Shu Li, Shihai Ye, Guoran Li, Tianying Yan. Computational Chemistry Design of the Experiment of Determining the Copper-Zinc Glavanic Battery Standard Electromotive Force[J].University Chemistry, 2023, 38(9): 227-233.

Figures/Tables 5

References 16

1	李晓艳;张怀玉;孟令鹏;曾艳丽.大学化学,2022,37(12),2112054.
2	张汝波;张绍文.化学教育(中英文),2020,41(24),53.
3	许秀芳.大学化学,2016,31(12),53.
4	邱晓航;李一峻;韩杰;尚贞锋.基础化学实验,第2版北京:科学出版社,2017,311
5	Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; et al. Gaussian 16, Revision C. 01; Gaussian, Inc. : Wallingford, CT, USA, 2016.
6	TanakaN.;TamamushiR.Electrochim. Acta1964,9(7),963. doi: 10.1016/0013-4686(64)85045-3
7	朱志昂;阮文娟.物理化学(下册),第6版北京:科学出版社,2018,212
8	王雪飞;高鹏;高美;廖知常;王卓.化学教育(中英文),2022,43(6),126.
9	Cox, J. D.; Wagman, D. D.; Medvedev, V. A. CODATA Key Values for Thermodynamics; Hemisphere Publishing Corp. : New York, NY, USA, 1984; pp. 1–5.
10	Haynes, W. M.; Lide, D. R.; Bruno, T. J. Section 10. Atomic, Molecular, and Optical Physics. In CRC Handbook of Chemistry and Physics, 97th ed.; CRC Press. : Boca Raton, FL, USA, 2016: 204.
11	MarcusY.Biophys. Chem.1994,51,111. doi: 10.1016/0301-4622(94)00051-4
12	朱志昂;阮文娟.物理化学(上册),第6版北京:科学出版社,2018,342
13	许秀芳.大学化学,2021,36(2),1912058.
14	ZhaoY.;TrularD. G.Theor. Chem. Acc.2008,120,215. doi: 10.1007/s00214-007-0310-x
15	MarenichA. V.;CramerC. J.;TruhlarD. G.J. Phys. Chem. B2009,113,6378. doi: 10.1021/jp810292n
16	BryantsevV. S.;DialloM. S.;GoddardW. A., ⅢJ. Phys. Chem. B2008,112(32),9709.

电极	$ {{\Delta }}_{\text{sub}}{G}\text{/eV} $ ^[9]	$ {{\Delta }}_{\text{ion}}{G}\text{/eV} $ ^[10]	$ {\Delta }{{G}}_{\text{exp}}^{\text{*}}\text{/eV} $ ^[11]	$ {{\Delta }}_{\text{r}}{{G}}_{\text{m, c, exp}}^{\text{Ө}}\text{/eV} $	$ {{\Delta }}_{\text{r}}{{G}}_{\text{m, a, exp}}^{\text{Ө}}\text{/eV} $
Cu	3.0836	28.0188	−21.7335	−9.3689	–
Zn	0.9822	27.3589	−21.1638	–	−7.1774

内容	注释
%nprocshared=12	使用12个核心并运行计算
%chk=Cu2+_g-sp.chk	chk文件的存储位置
# m062x 6-31g(d)	计算执行路径，指定计算方法、基组、计算项目
Cu2+_g-sp	标题行
2 2	电荷与自旋多重度
Cu 0.00000000 0.00000000 0.00000000	元素符号与笛卡尔坐标

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

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

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