Mapping DFT Energies to Zacros Input

An energetics model in KMC simulation consists of the energies of gas species, transition states, as well as stable surface species and the lateral interactions between them. Information about the energetics is typically obtained via density functional theory (DFT) calculations within the first-principles KMC framework. In the following, we will focus on the energetics of gas species, surface species at the zero-coverage limit (no spectators in close proximity), and the transition states (for calculating activation energies). Lateral interactions will be discussed to some extent as well. We will explain how one can map data obtained from DFT calculations on the water-gas shift on Pt(111) into Zacros input for files simulation_input.dat, energetics_input.dat and mechanism_input.dat. If you are unfamiliar with the structure of these files, please refer to the tutorial Ziff-Gulari-Barshad Model in Zacros.