From structure to performance: rational design of gold-based nanocatalysts

This talk explores how rational nanocatalyst design emerges from the interplay between structure, synthesis, and performance, based on in-silico data. We begin by examining the morphological stability of hybrid plasmonic-catalytic nanoalloys, focusing on gold-based core-satellite architectures with satellites composed of transition metals such as Pd, Pt, and Rh. Identifying differences in their stability we investigate how various environmental conditions drive structural transformations.

In particular, we demonstrate that environmental tuning enables precise control over the shape and chemical ordering of AuPd nanoalloys.

Finally, we introduce a data-driven framework that integrates microkinetic modeling and machine learning to predict the catalytic activity of gold nanostructures from their geometric descriptors. This multiscale approach offers new insights and powerful tools for accelerating the design of high-performance heterogeneous catalysts.

The seminar takes place at 15:30 Berlin time (this is 16:30 in Lithuania)

For the link to the seminar check the poster or contact Katharina Rubahn.