The aim of this project is to develop a DFT-based on-the-fly kinetic Monte Carlo (OtFkMC) workflow that allows to model the process of chemical vapor deposition (CVD) of graphene precursors like methane on metal substrates.
The OtFkMC workflow starts with a library of surface reaction mechanism on a model substrate such as e.g. nickel where adsorption energies and transition states have been calculated at the DFT level, with the calculations being benchmarked with higher level methods where appropriate. The CVD process on surfaces is rather complex with many reaction pathways possible. This prohibits a complete description of all reaction mechanism at the DFT level. Therefore, only those transition states that are becoming relevant during the kinetic Monte Carlo modeling will be calculated alleviating the need to calculate a large number of unimportant surface processes. The method will be applied to study the synthesis of graphene and carbon nanotubes with a special focus on the ability of controlling the defect density of the materials.