Citation: 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. doi: 10.12461/PKU.DXHX202407112 shu

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

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

Corresponding author: Xiaohong Liu, Tianying Yan,
Received Date: 26 July 2024
Revised Date: 13 February 2025

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.
- Standard hydrogen electrode,
- Electrode potential,
- Solvation free energy,
- Thermodynamic cycle,
- Cluster-continuum model
1. [1]
  Lewis, A.; Bumpus, J. A.; Truhlar, D. G.; Cramer, C. J. J. Chem. Educ. 2004, 81 (4), 596.
2. [2]
  Matsui, T.; Kitagawa, Y.; Okumura, M.; Shigeta, Y.; Sakaki, S. J. Comput. Chem. 2013, 34 (1), 21.
3. [3]
  Reiss, H.; Heller, A. J. Phys. Chem. 1985, 89 (20), 4207.
4. [4]
  Donald, W. A.; Leib, R. D.; O’Brien, J. T.; Bush, M. F.; Williams, E. R. J. Am. Chem. Soc. 2008, 130 (11), 3371.
5. [5]
  Kelly, C. P.; Cramer, C. J.; Truhlar. D. G. J. Phys. Chem. B 2007, 111 (2), 408.
6. [6]
  Isse, A. A.; Gennaro, A. J. Phys. Chem. B 2010, 114 (23), 7894.
7. [7]
  Donald, W. A.; Leib, R. D.; Jeremy, T.; O’Brien, J. T.; Williams, E. R. Chem. Eur. J. 2009, 15 (24), 5926.
8. [8]
  Fawcett, W. R. Langmuir 2008, 24 (17), 9868.
9. [9]
  Tripkovic, V.; Björketun, M. E.; Skúlason, E.; Rossmeisl, J. Phys. Rev. B 2011, 84, 115452.
10. [10]
  Gomer, R.; Tryson, G. J. Chem. Phys. 1977, 66 (10), 4413.
11. [11]
  Trasatti, S. Pure Appl. Chem. 1986, 58 (7), 955.
12. [12]
  Bartmess, J. E. J. Phys. Chem. 1994, 98 (25), 6420.
13. [13]
  Trasatti, S. Electrochim. Acta 1990, 35 (1), 269.
14. [14]
  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.
15. [15]
  Cheng, J.; Sprik, M. Phys. Chem. Chem. Phys. 2012, 14 (32), 11245.
16. [16]
  Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113 (18), 6378.
17. [17]
  Pliego, J. R.; Riveros, J. M. J. Phys. Chem. A 2001, 105 (30), 7241.
18. [18]
  Eigen D. R. M. Angew Chem. Int Ed. Engl. 1964, 3 (1), 1.
19. [19]
  Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2 (2), 364.
20. [20]
  Ben-Naim, A. J. Phys. Chem. 1978, 82 (7), 792.
21. [21]
  Foresman, J. B., Frish A. Exploring Chemistry with Electronic Structure Methods, 3rd ed.; Gaussian Inc.: Wallingford, CT, USA, 2015; pp. 207-210.
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