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* (Corresponding Author)

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)
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Abstract

We develop a computationally efficient scheme to determine the potentials of zero charge (pzc) of metal-water interfaces with respect to 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.
Original languageEnglish
Article number016801
Number of pages6
JournalPhysical Review Letters
Volume119
Issue number1
Early online date5 Jul 2017
DOIs
Publication statusPublished - 7 Jul 2017

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