Protocol for evaluating the effect of potential on electrochemical reactions via the grand canonical fixed-potential technique

The grand canonical constant potential approach is a cornerstone for modeling the electrochemical reactions under work conditions. Here, we present a protocol for evaluating the effect of potential on electrochemical reactions using the grand canonical fixed-potential technique. We describe steps for installing PWmat software, preparing input files for the fixed-potential calculation, and simulating different electrochemical states under the same potential. We then detail procedures for analyzing the free energy evolution under the same potential. For complete details on the use and execution of this protocol, please refer to Gao et al.¹²³