  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.
