April 4
@
4:00 PM
–
5:00 PM
Luke Roling
Assistant Professor
Department of Chemical & Biological Engineering
Iowa State University
Enhancing Heterogeneous Catalysis by Manipulating Surface Structure:
Guiding Design with First-Principles Calculations
The performance of a heterogeneous catalyst has long been known to be driven by its atomic-scale structural features. Recent advances in controlled synthesis techniques have opened the door to the creation and utilization of designer nanoparticle catalysts with tailor-made features. Navigating the immense design space, however, remains challenging due to the myriad unique configurations and surface sites that can be explored in the search for an optimal material. Moreover, the stability of any designer nanostructures must be carefully considered and evaluated when determining their utility in practical catalytic applications. This seminar will discuss my group’s recent application of density functional theory calculations to understanding and leveraging catalyst structure in the atomic-scale design of materials. We identify the crucial role of atomic-scale features in determining catalytic active sites, with applications to a range of systems including heterogenous glycerol oxidation, heterogeneous styrene hydroformylation, and electrocatalytic nitrate reduction. We also uncover key reactivity trends driven by catalyst structure, identifying quantitative descriptors of surface reactivity on the basis of local geometric features. We finally show the application of these principles outside of the context of heterogeneous catalysis, demonstrating their utility in understanding atomic-scale structural properties of Group IV semiconductors.