Simulating Structural Dynamics of Metal Catalysts under Operative Conditions

Structural reconstructions of metal catalysts have been recognized as common phenomena during catalytic reactions, which play a key role in their activities in heterogeneous catalysis. Precisely identifying the structures under the operative conditions becomes a prerequisite to establish a reliable structure-activity relationship and further rationalize the design of metal catalysts. However, real-time capture of the structural variations of catalysts at the atomic level with high-temporal resolution is a grand challenge for present in situ characterizations. During the past decade, significant progress has been made in theory to couple the structures with the reaction conditions to reproduce the experimental observations and predict the adsorbate-induced changes of catalysts in composition, morphology, size, etc. Modeling the dynamic correlation between the structure and activity of the metal catalysts brings us advanced knowledge of heterogeneous catalysis and becomes indispensable for accurate evaluation of the performance of metal catalysts.