Computational Catalyst Design for Energy and the Environment

Abstract

Nanoscale catalysts find tremendous applications 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 catalysts, their application 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 help us understand complex catalytic mechanisms, identify active sites on a catalyst surface, design robust, active, and selective catalysts and accelerate catalyst discovery. Examples will include catalysts for thermochemical dehydrogenation of alkanes to olefins, atomically precise electrocatalysts for CO₂ reduction, and design of multimetallic nanocatalysts and emergence of single atom alloys. Overall, this seminar will highlight novel rational catalyst design methodologies that help interpret and guide experimentation.

Speakers Short CV

Dr. Giannis Mpourmpakis is the Bicentennial Alumni Faculty Fellow, Associate Professor of Chemical Engineering at the University of Pittsburgh. 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). In 2021 he was a Guest Professor in the Department of Physics, at Chalmers University of Technology (Sweden). His research focuses on the first-principles-based multiscale modeling of nanomaterials for energy and environmental applications. He has received several prestigious 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. He has authored over 130 peer-reviewed articles in high-impact scientific journals. 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 and he has organized several scientific sessions at national and international meetings (AIChE, ACS, NACS, etc.). He currently serves on the advisory board of the RSC journal Environmental Science: Nano and he is the Director of the Junior Advisory Board in the Department of Chemical and Petroleum Engineering at the University of Pittsburgh.