(244e) Distribution, Dynamics, and Reactivity, of Supported Sub-Nanometer Clusters

Supported sub-nanometer metal clusters are active for several industrial reactions. They typically exist as a distribution of clusters of different shapes and sizes that are dynamic under reaction conditions. Hence, they are difficult to characterize with spatiotemporally averaged spectroscopic methods. Furthermore, computational modeling efforts are typically limited to static, single-site cluster models, ignoring structural distributions and dynamics. Consequently, their structure and structure-property relationships remain poorly understood. We present a combination of multi-scale computational methods and machine learning tools to model the structural distribution, adsorbate and temperature induced dynamics, and reactivity of supported sub-nanometer metal clusters. Our work opens doors for the development of realistic models of supported sub-nanometer clusters.