Oral: Dynamical effects in surface chemistry of metal alloy particles

Metal and metal alloy nanoparticles play a crucial role in heterogeneous catalysis, especially in energy and environmental applications. Electronic structure simulations of catalytic reactions on metal surfaces have led to fundamental insights into reaction mechanisms and into understanding of trends in reactivity across the periodic table. However, these calculations have often been limited to static models of the catalyst surface. Understanding dynamical surface restructuring of catalyst particles, which is not accounted for in static surface models, and its influence on surface chemistry is crucial for developing an understanding of catalytic activity, selectivity, and stability of realistic catalysts.

Here, we investigate such catalyst particle dynamics using a combination of first-principles and machine learning techniques. We report initial results for structural evolution of complex metal alloy structures. We furthermore present a study of surface reaction energetics that can be correlated with catalytic activity, where we observe a complex interplay of surface compositional and structural factors resulting in a broad distribution of binding energies across different surface sites.