Computational Catalysis process to all heterogeneous catalysts that takes into a surface structure, adsorbate–adsorbate interactions, and reaction conditions. It presented thermodynamic analysis of the system and describe how this can be used to extract equilibrium surface properties from the converged material and provide access to coverage-dependent adsorption energies and surface phase diagrams. Further, it enables simulations of more extended surfaces under fixed temperature and chemical potential conditions, and the average properties from these simulations provide access to average coverages, heat capacities, and phase behaviour. Finally, we describe how these can be applied further to relate surface properties with reaction conditions and to describe surface kinetic processes such as diffusion or adsorption.
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