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Grand Canonical Approach to Modeling Dynamic Catalysts

Presented by Dr. Zisheng Zhang

Abstract:
Dynamic structural rearrangements are common in heterogeneous catalysts and functional materials under operational conditions, underlying their activation and deactivation. This talk will present a new theoretical paradigm for modeling dynamic catalysts. It consists of grand canonical (GC) global optimization, GC-DFT, GC ensemble (of adsorbates and electrons) representation, and ensemble-based simulations. This approach has been applied to diverse systems that undergo off-stoichiometric restructurings in reaction conditions, including boron nitride in oxidative dehydrogenation conditions, supported sub-nanometer metal clusters in electrocatalysis, and copper electrodes in electroreduction conditions. The collection illustrates how the GC approach aids in interpreting experimental data, provides atomic-level insights into catalytic structure and reactivity, and establishes a foundation for advancements in reaction kinetics, spectroscopy/microscopy simulations, non-equilibrium processes, and catalyst design.