Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

Jiabo Le; Marcella Iannuzzi; Angel Cuesta; Jun Cheng

doi:10.1103/PhysRevLett.119.016801

Determining Potentials of Zero Charge of Metal Electrodes versus the Standard Hydrogen Electrode from Density-Functional-Theory-Based Molecular Dynamics

Phys Rev Lett. 2017 Jul 7;119(1):016801. doi: 10.1103/PhysRevLett.119.016801. Epub 2017 Jul 5.

Authors

Jiabo Le^{1

2}, Marcella Iannuzzi³, Angel Cuesta², Jun Cheng^{1

2}

Affiliations

¹ State Key Laboratory of Physical Chemistry of Solid Surfaces, iChEM, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.
² Department of Chemistry, University of Aberdeen, Aberdeen AB24 3UE, United Kingdom.
³ Department of Physical Chemistry, University of Zürich, Winterthurerstrasse 190, 8057 Zürich, Switzerland.

PMID: 28731734
DOI: 10.1103/PhysRevLett.119.016801

Abstract

We develop a computationally efficient scheme to determine the potentials of zero charge (PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We calculate the PZC of Pt(111), Au(111), Pd(111) and Ag(111) at a good accuracy using this scheme. Moreover, we find that the interface dipole potentials are almost entirely caused by charge transfer from water to the surfaces, the magnitude of which depends on the bonding strength between water and the metals, while water orientation hardly contributes at the PZC conditions.