Deciphering the Capacitance of the Pt(111)/Water Interface: A Micro- to Mesoscopic Investigation by AIMD and Implicit Solvation

This dataset contains the ab initio molecular dynamics (AIMD) input files used for simulating the Pt(111)/water interface, as presented in the accompanying publication. The files include the system setup, and parameters necessary for reproducing the simulations, such as the exchange-correlation functional, pseudopotentials. These simulations were used to investigate water molecule interactions with the Pt(111) surface near the potential of zero charge (PZC), focusing on the structural and charge transfer characteristics of the interface.