Accelerated Catalyst Discovery: The interplay between surface site stability and catalytic behavior
Metal nanoparticles find tremendous applications as catalysts in modern industry, facilitating the production of fuels and chemicals, while reducing the energy cost and environmental impact associated with chemical conversion processes. Despite the wide use of metal nanoparticles, their application as catalysts has heavily relied on trial-and-error experimentation in the lab. This lecture will demonstrate how computational research, blending first-principles calculations, multiscale modeling, and machine learning, can identify the active sites on a catalyst surface and accelerate catalyst discovery. Generalized models describing nanoparticle stability, adsorption, and catalytic behavior as a function of nanoparticle size, shape and metal composition will be presented effectively screening the tremendous materials space of bimetallic nanoparticles. Additionally, steps towards addressing complexity arising from reaction conditions will be introduced. Examples include changes on the surface site distribution of metal nanoparticles at elevated temperatures under thermochemical transformations, as well as the generation of active sites on ligand-protected nanoclusters in the presence of an applied potential, under electrocatalytic CO2 reduction conditions. Overall, this seminar will demonstrate a strong interplay between thermodynamic stability of active sites and catalytic activity, unlocking novel rational catalyst design methodologies to guide experimentation.
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Dr. Giannis Mpourmpakis is the Bicentennial Alumni Faculty Fellow, Associate Professor of Chemical Engineering at the University of Pittsburgh (USA) and a guest Professor in the Department of Physics at Chalmers University of Technology (Sweden). He received his PhD from the Chemistry Department, at the University of Crete (Greece) and he was a Marie-Curie fellow and Senior Researcher in the Chemical Engineering Department, at the University of Delaware (USA). His research focuses on the first-principles-based multiscale modeling of nanomaterials for energy and environmental applications. He has published 120 peer-reviewed research articles. He has received several awards, such as the National Science Foundation CAREER award (2017) and the 2019 Bodossaki Foundation Distinguished Young Scientist Prize (biannual prize awarded to the best Greek scientist around the world bellow the age of 40). He has been highlighted as “Emerging Investigator” by the ACS Journal of Chemical & Engineering Data (2018), as an emerging scholar in “Futures” by the AIChE journal (2020) and in “Spotlights in Thermodynamics and Computational Molecular Science” for emerging leadership at the 2022 AIChE meeting. For his contributions to education, Prof. Mpourmpakis was awarded the 2016 James Pommersheim Award for Excellence in Teaching in Chemical Engineering by the University of Pittsburgh. He has served as the President of the Pittsburgh-Cleveland Catalysis Society, he has organized several scientific sessions at national and international meetings (AIChE, ACS, NACS, etc) and he currently serves in the advisory board of the RSC journal Environmental Science: Nano.