使用从头算方法计算标准氢电极的绝对电极电势

doi:10.12461/PKU.DXHX202407112

University Chemistry ›› 2025, Vol. 40 ›› Issue (3): 215-222.doi: 10.12461/PKU.DXHX202407112

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Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method

Yu'ang Liu, Yuechao Wu, Junyu Huang, Tao Wang, Xiaohong Liu, Tianying Yan

School of Materials Science and Engineering, Nankai University, Tianjin 300350, China

Received:2024-07-26 Accepted:2025-02-13 Published:2025-03-19
Contact: Xiaohong Liu, Tianying Yan E-mail:xhliu@nankai.edu.cn;tyan@nankai.edu.cn

1. DXHX202407112-SI.pdf(524KB)

Abstract

Abstract: This paper presents a computational chemistry experiment designed to calculate the absolute electrode potential of the standard hydrogen electrode (SHE) using quantum chemistry ab initio methods combined with thermodynamic cycles. The specific approach involves calculating the solvation free energy of protons in water using the self-consistent reaction field (SCRF) method. Based on this, the Gibbs free energy of the SHE half-reaction is determined, and its absolute electrode potential is calculated using the Nernst equation. This experiment aims to deepen students' understanding of electrode potentials, redox reactions, the Nernst equation, thermodynamic cycles, Gibbs free energy, and quantum chemistry ab initio methods.

Key words: Standard hydrogen electrode, Electrode potential, Solvation free energy, Thermodynamic cycle, Cluster-continuum model

Yu'ang Liu, Yuechao Wu, Junyu Huang, Tao Wang, Xiaohong Liu, Tianying Yan. Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method[J].University Chemistry, 2025, 40(3): 215-222.

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Computation of Absolute Electrode Potential of Standard Hydrogen Electrode Using Ab Initio Method

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