High-Throughput Determination of Active Site Nuclearity Distribution across Binary Intermetallics for Ethylene Hydrogenation

Binary transition metal intermetallic catalysts have a very diverse set of structures, compositions, and possible surfaces. Specifically, active host elements embedded in an inactive host metal lattice can lead to surfaces with well-defined site nuclearity (the number of active interconnected surface elements). Previous detailed theoretical and computational studies showed that the nuclearity is directly related to the relative thermochemistry and kinetics for ethylene hydrogenation. We developed an open-source method to catalog and classify intermetallic surfaces for their nuclearity using graph network tools. This tool was used to systematically enumerate nuclearity for low Miller index surfaces across a wide range of possible active/inactive host metal combinations. The identified nuclearity trends are obvious candidates for further theoretical and experimental study.