Theoretical investigation on potential of zero free charge of (111) and (100) surfaces of Group 10 and 11 metals

TL;DR

This paper presents a hybrid DFT-based theoretical method to accurately evaluate the potential of zero free charge (PZFC) for metal surfaces, considering water interactions, with results validated against experimental data.

Contribution

The study introduces a hybrid solvation approach combining explicit and implicit water layers within DFT to evaluate PZFC, demonstrating high accuracy for (111) and (100) surfaces of Group 10 and 11 metals.

Findings

PZFC values calculated show excellent agreement with reported data.

Surface structure and water orientation significantly influence PZFC.

The method offers a reliable way to predict PZFC for various materials.

Abstract

The potential of zero free charge (PZFC) value is a crucial parameter in electrochemistry. However, the evaluations of PZFC have traditionally been difficult. To overcome this challenge, we applied a hybrid solvation method that incorporates, both an explicit water layer next to the metal surface and an implicit water layer, combined with density functional theory (DFT) to simplify the PZFC evaluation. Using the (111) and (100) surfaces of Group 10 and 11 metals as model systems, we calculated their PZFC values, which showed excellent agreement with the reported data. This great match validates the accuracy and reliability of our theoretical approach. Notably, we observed that the surface structure and the orientation of water molecules have a significant influence on the PZFC values of the metals. Our study, therefore, paves the way for efficiently and accurately calculating the PZFC values of materials, which can greatly benefit their practical applications.