Patten Seminar: Tibor Szilvási

Speaker: Associate Professor Tibor Szilvási, Chemical and Biological Engineering, The University of Alabama Seminar: Modeling Supported Nanoparticles for Catalysis Host: Will Medlin 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) and MgO(100) revealed...