Thursday, November 8, 2018
4:00 pm
Spalding Laboratory 106 (Hartley Memorial Seminar Room) – Eudora Hull Spalding Laboratory of Engineering

Chemical Engineering Seminar

C3 – Computational Chemistry of Compounds
Aleksndra Vojvodic, Skirkanich Assistant Professor of Innovation, Department of Chemical & Biomolecular Engineering (CBE), University of Pennsylvania

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).

Contact Sohee Lee sohee@cheme.caltech.edu at 626-395-4193
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