WP4: Theoretical studies of the DirectSepa process
1. Investigating the effect of LMCat surface chemistry (LMCat type, influenced by possible surface segregation effects) on the 2DM/LMCat interactions and feasibility of the DirectSepa process.
2. Investigating the effect of point defects, domain boundaries, and contaminant atoms (e.g. H, O) reacted to graphene on the 2DM/LMCat interactions and feasibility of the DirectSepa process.
To get a deeper insight into the dependencies of the DirectSepa process on the 2DM structural quality, chemical state of the LMCat surface, and interactions between them, a dedicated work package for theoretical simulations is incorporated in this project. While the experimental results about LMCat surface chemistry (WP2), graphene quality (WP3), and DirectSepa tests (WP1) are important inputs for the theoretical simulations, the outcome of computer modeling is crucial for the understanding and optimization of the DirectSepa process. At each step, the insights obtained from the computer simulations will be used to choose the subsequent set of experiments in the DirectSepa and LMCat reactors.