What Are the Key Applications of MC Simulations in Catalysis?
MC simulations are used in various aspects of catalysis research, including: - Surface Reactions: Studying the adsorption and reaction of molecules on catalytic surfaces. - Catalyst Design: Screening and optimizing the composition and structure of catalysts. - Reaction Mechanisms: Elucidating the step-by-step pathways of catalytic reactions. - Thermodynamics: Calculating thermodynamic properties such as adsorption energies and reaction enthalpies.
