March 15, 2018
11:00 AM - 12:00 PM
Speaker: Aleksandra Vojvodic
University of Pennsylvania
Host: Giulia Galli
Title: "Computationally predicting chemistry of transition-metal compound materials"
Fueling the planet with energy, chemicals and food are central challenges of the 21st century. Most materials we see in our everyday life have seen at one point or another a catalyst material of a complex nature. I will demonstrate how we today can computationally predict new catalyst materials through a careful analysis of the surface chemistry at the atomic-scale level enabled by access to advanced computational approaches.
I will present our studies on electrochemical water splitting including both of its subreactions: the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). Computationally we have identified a new highly active two-dimensional (2D) transition-metal carbide HER catalyst and transition-metal oxide OER catalysts that have been experimentally synthesized, characterized and tested. The OER catalysts belong to the perovskite group of oxide materials or are oxides based on earth abundant metal elements. I will also share our recent insights on the reactivity and activity of metal-supported thin layers, nanoparticles of oxides and heterostructured oxide systems. Finally, I will discuss our recent findings on oxygen incorporation chemistry into non-stoichiometric oxides.