Description:

Facetted Catalysis of Earth-Abundant Nanostructured Materials

Aleksandra Vojvodic
Department of Chemical & Biomolecular Engineering
University of Pennsylvania, Philadelphia, 19104, USA

Systematic computational materials modeling strategies using first-principles methods allow one to describe and understand chemistries of already known materials, and, importantly, they can be used to predict new materials and their chemistries through a careful analysis of the surface chemistry at the atomic level. In this talk, I will discuss our efforts to model earth-abundant catalyst materials including transition metal carbides, nitrides and oxides. Specifically, I will demonstrate how we have been able to computationally predict catalysts belonging to these material classes for electrochemical reactions focusing on the hydrogen evolution (HER) and the oxygen evolution reaction (OER). Throughout the talk, I will pinpoint the unique chemistries and catalysis taking place at the interfaces by emphasizing the role of nano-structuring, dimensionality, under-coordination and surface to name few. I will conclude by discussing some outstanding challenges and opportunities for the modeling of solid-liquid interfaces.

Bio:
Dr. Aleksandra Vojvodic is the Rosenbluth Associate Professor at the Department of Chemical and Biomolecular Engineering and the Director of Penn Institute of Computational Science at the University of Pennsylvania. Her research focuses on theoretical and computational-driven materials design, in particular on studies of surfaces and interfaces of complex materials for chemical transformations and energy conversion and storage. 

Recently, she was recognized as the Trottier Fellow in Bio-inspired-solar-energy (2021) and one of the “Women Scientists at the Forefront of Energy Research” (2020). She is the recipient of the Mellichamp Distinguished Lecture, Young Innovator Award in NanoEnergy, the European Federation of Catalysis Societies (EFCATS) Young Researcher Award and of the MIT Technology Review 35 Award which recognized her work and innovative approaches and identified her as “[a] computation whiz that speeds up the search for catalysts that will make green chemistry possible”. She has been selected as a CIFAR Bio-Inspired Solar Energy program fellow and Scialog fellow in Advanced Energy Storage. She has published more than 75 papers in journals including Science, Energy & Environmental Science, Nature Materials, Nature Energy, Nature Communications and JACS.

Before joining the University of Pennsylvania, she was a staff scientist at the SUNCAT Center for Interface Science and Catalysis at SLAC National Accelerator Laboratory, where she led a group conducting research on oxide surface reactivity. She was the Swedish Research Council postdoctoral scholar at the Department of Chemical Engineering at Stanford University and at the Center for Atomic-scale Materials Design at Technical University of Denmark. She received her Ph.D. in Physics from the Department of Applied Physics at Chalmers University of Technology and her Master of Science in Physics from Lund University in Sweden.

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The Center for Catalysis and Surface Science (CCSS) is a strategic research center within the Institute for Sustainability and Energy at Northwestern (ISEN). CCSS promotes interdisciplinary research fundamental to the discovery and atomistically-controlled synthesis of catalysts that optimize the sustainability of industrial and consumer goods.