Thursday, November 08, 2018
4:00 PM - 5:00 PM
Spalding Laboratory 106 (Hartley Memorial Seminar Room)

Chemical Engineering Seminar

C3 – Computational Chemistry of Compounds
Aleksndra Vojvodic, Skirkanich Assistant Professor of Innovation, Department of Chemical & Biomolecular Engineering (CBE), University of Pennsylvania,
Speaker's Bio:
r. Aleksandra Vojvodic is the Skirkanich Assistant Professor of Innovation at the Department of Chemical and Biomolecular Engineering at the University of Pennsylvania since September 2016. 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. She is the recipient the 2017 European Federation of Catalysis Societies (EFCATS) Young Researcher Award and of the MIT Technology Review 35 Award 2016 which recognized her work and innovative approaches by identified her as "A computation whiz that speeds up the search for catalysts that will make green chemistry possible". She has also recently been selected as a CIFAR Bio-Inspired Solar Energy program fellow and Scialog fellow in Advanced Energy Storage. She has published more than 60 papers in journals including Science, Energy & Environmental Science, Nature Materials, Nature Energy, Nature Communications and JACS. Before joining U Penn she was a staff scientist at the SUNCAT Center for Interface Science and Catalysis at SLAC National Accelerator Laboratory, where she lead 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.

At the forefront in contributing to solve the sustainable energy puzzle, one now finds first-principles based computational methods, providing a good balance between accuracy and computational cost. With these computational approaches one can not only describe and understand chemistries of already known materials but they also allow for prediction of new materials through a careful analysis of the surface chemistry at the atomic-scale level. I will demonstrate how we have been able to computationally predict several new catalyst materials. This presentation will first focus on electrochemical reactions including both of the water splitting subreactions: the hydrogen evolution reaction (HER) on 2D materials1 and oxygen evolution reaction (OER) on a highly active earth abundant catalyst3,4 and the most active catalyst to date4,5 that all have been experimentally synthesized, characterized and tested. I will also share our recent insights on the stability and activity of a nanostructured OER catalyst system showing a new surface activation phenomenon (see figure).6 Finally, I will discuss our ongoing efforts on more complex materials and chemistries.

1. Z. W. Seh, K. D. Fredrickson, B. Anasori, J. Kibsgaard, A. L. Strickler, M. R. Lukatskaya, Y. Gogotsi†, T. F. Jaramillo†, A. Vojvodic†, "Two-Dimensional Molybdenum Carbide (MXene) as an Efficient Electrocatalyst for Hydrogen Evolution", ACS Energy Letters 1, 589-594 (2016).
2. B. Zhang, X. Zheng, O. Voznyy, R. Comin, M. Bajdich, M. García-Melchor, J. Xu, M. Liu, F. P. García de Arquer, C. T. Dinh, F. Fan, M. Yuan, E. Yassitepe, A. Janmohamed, N. Chen, T. Regier, L. Han, H. L. Xin, L. Zheng, H. Yang, A. Vojvodic†, E. H. Sargent†, "Homogeneously-Dispersed Multi-Metal Oxygen- Evolving Catalysts", Science 352, 333-337 (2016).
3. J. Fester, M. García-Melchor, A. S. Walton, M. Bajdich, Z. Li, L. Lammich, A. Vojvodic†, J. V. Lauritsen†, "Edge Reactivity and Water-Assisted Dissociation on Cobalt Oxide Nanoislands", Nature Communications 8, 14169 (2017).
4. J. Montoya, A. D. Doyle, J. K. Nørskov, A. Vojvodic†, "Trends in Adsorption of Electrocatalytic Water Splitting Intermediates on Cubic ABO3 Oxides", PhysChemChemPhys 20, 3813-3818 (2018).
5. L. C. Seitz, C. Dickens, K. Nishio, Y. Hikita, J. Montoya, A. Doyle, C. Kirk, A. Vojvodic, H. Y. Hwang, J. K. Nørskov, T. F. Jaramillo, "A Highly Active and Stable SrIrO3/IrOx Catalyst for the Oxygen Evolution Reaction", Science 353, 1011-1014 (2016).
6. A. Akbashev, L. Zhang, J. T. Mefford, J. Park, B. Butz, H. Luftman, W. Chueh†, A. Vojvodic†, "Activation of SrTiO3 with Subsurface SrRuO3 for Oxygen Evolution Reaction", Energy & Environmental Science 11, 1762-1769 (2018). Highlighted on cover (see figure above).

For more information, please phone 626-395-4193 or email or