Event Details

MFD Seminar Series

Tue, Oct 28, 2025
4:00 PM - 5:00 PM
Location: ZHS 352
Speaker: Prof. Tibor Szilvasi, University of Alabama

Talk Title: Modeling Supported Nanoparticles for Catalysis

Abstract: Small, supported nanoparticles (NPs) with 1-5 nm diameter play an important role in catalysis and tuning metal nanoparticle-support interactions is a fundamental method to control catalytic reactions. Experimental techniques provide limited insights into how interactions with the support change the structure of nanoparticles whereas density functional theory calculations suffer from system size constraints and rely on idealized constructions. I will show in this presentation that the simulation of supported nanoparticles is possible in quantitative agreement with benchmark microcalorimetric measurements for adhesion, chemical potential, and heat of adsorption. Analysis of coordination number, strain, and crystallinity in optimized Ag nanoparticles supported on graphene/Ni(111) revealed surface features inconsistent with previously assumed idealized models. Our results demonstrated that the widely used Wulff and Winterbottom constructions are not satisfactory structural models of supported Ag nanoparticles smaller than 8 and 5 nm, respectively. The approach developed here based on machine learning interatomic potentials opens up an avenue to achieve modeler’s dreams of simulating industrially relevant supported nanoparticles directly under catalytic conditions.

Biography: Prof. Tibor Szilvási studied chemical engineering, chemistry, and physics at the Budapest University of Technology and Economics, Hungary, where he completed his PhD degree in 2016. After a postdoctoral stay at the University of Wisconsin–Madison with Prof. Manos Mavrikakis he joined the Department of Chemical and Biological Engineering at The University of Alabama (UA) as a tenure-track assistant professor in 2020. Prof. Szilvási’s research group focuses on computational catalysis and materials design. Prof. Szilvási has published over 140 peer-reviewed publications including six papers in Science and Nature group journals. His research group is funded by the National Science Foundation, Department of Energy, Department of Education, Department of Defense, the Krell Institute, and NVIDIA. He obtained NSF CAREER Award and UA President’s Faculty Research Award for his research accomplishments and the UA-AIChE Outstanding Faculty Member Award from the undergraduate students of his Department for teaching excellence.

Host: Dr. Andrea Hodge