Aarhus Universitets segl

New center article - Luuk Kempen

Title: Inverse catalysts: tuning the composition and structure of oxide clusters through the metal support

Paper figure

Summary:

Metal–oxide interfaces, such as those found in metal oxide nanoparticles formed on top of a metal support, are important for catalyzing societally-relevant reactions such as CO2 hydrogenation to more useful products such as methanol. Identifying geometric models of these interfaces under reaction conditions aids in discovering potentially suitable catalyst materials for these reactions. In this work, we present a workflow ideally suited for generating realistic and representative nanocluster structures and apply it to ZnyOx and InyOx on Cu(111), Pd(111), and Au(111). We identify several stable motifs in these materials and explore the in situ stability of these structures. Our findings emphasize the importance of taking the diversity of sites at metal–oxide interfaces into account when designing new catalysts.

Article:

View paper here