A procedure that takes into account surface structure, adsorbate–adsorbate interactions, and reaction conditions for all heterogeneous catalysts. The thermodynamic analysis of the system was presented, and it was explained how this can be used to obtain coverage-dependent adsorption energies and surface phase diagrams, as well as equilibrium surface properties from the converged material. In addition, it enables the average properties of longer surfaces to be simulated under fixed temperature and chemical potential conditions, allowing access to average coverages, heat capacities, and phase behavior. Finally, we explain how these can be used to describe surface kinetic processes like diffusion or adsorption and how they relate surface properties to reaction conditions.
Related Tags: Process Intensification and Catalysis Conference | Computational Chemistry and Molecular Modelling Conference | Computational Catalysis Challenges Event | Computational Catalysis Methods World Congress | Computational Chemistry Conference | Computational and Enantioselective Catalysis Congress | Congress on Computational Catalysis
Related Associations: inGAP-NANOCAT summer school in catalysis | European Summer School | The First Nordic Summer School on Catalysis | The Second Nordic Summer School on Catalysis | The Third Nordic Summer School on Catalysis