Computational Ag/AgCl Reference Electrode from Density Functional Theory-Based Molecular Dynamics

Xiao Hui Yang, Angel Cuesta, Jun Cheng* (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


We have developed a scheme to compute the standard potential of the Ag/AgCl reference electrode using density functional theory-based molecular dynamics, similar to the computational standard hydrogen electrode (SHE) developed by Cheng, Sulpizi, and Sprik [J. Chem. Phys. 2009, 131, 154504], with which our new computational reference electrode was compared. We have obtained a similar value of the potential of the Ag/AgCl electrode versus SHE to the experiment. The newly developed computational reference electrode will be extended to nonaqueous solvents in the future, where it will be used to predict standard equilibrium potentials to be compared with experimental data.

Original languageEnglish
Pages (from-to)10224-10232
Number of pages9
JournalJournal of Physical Chemistry B
Issue number48
Early online date6 Nov 2019
Publication statusPublished - Dec 2019

Bibliographical note

Funding Information:
The authors are grateful for helping in discussion with K. Leung and M. Salanne. The support of the Leverhulme Trust (grant RPG-2015-040) and the University of Aberdeen is gratefully acknowledged. J.C. also thanks the National Natural Science Foundation of China (grant nos. 21861132015 and 21621091) for funding support.


  • Anions
  • Electrodes
  • Free Energy
  • Molecules
  • Solution chemistry


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