TY - JOUR
T1 - Computational Ag/AgCl Reference Electrode from Density Functional Theory-Based Molecular Dynamics
AU - Yang, Xiao Hui
AU - Cuesta, Angel
AU - Cheng, Jun
N1 - 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.
Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/12/5
Y1 - 2019/12/5
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85075802200&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcb.9b06650
DO - 10.1021/acs.jpcb.9b06650
M3 - Article
C2 - 31693366
AN - SCOPUS:85075802200
VL - 123
SP - 10224
EP - 10232
JO - The Journal of Physical Chemistry B
JF - The Journal of Physical Chemistry B
SN - 1520-6106
IS - 48
ER -