Event

Title: Computationally predicting transition-metal compound materials for catalysis

Abstract : Fueling the planet with energy, chemicals and food are central challenges of the 21st century. In our chemical
industry most materials we see in our everyday life have seen at one point or another a catalyst. I will demonstrate how we 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)1 and the oxygen evolution reaction (OER).2,3 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.1-3 The OER catalysts belong to the perovskite group of oxide materials3 or are oxides based on earth abundant elements2. I will also share our insights on the reactivity and activity of metal-supported thin layers and nanoparticles of oxides.4-6 Finally, I will discuss potential strategies for catalyst improvement and tuning.7-9

References  

1. Z.W. Seh, K.D. Fredrickson, B. Anasori, J. Kibsgaard, A.L. Strickler, M. R. Lukatskaya, Y. Gogotsi, T.F. Jaramillo, A. Vojvodic, ACS Energy Letters 2016, 1, 589-594.

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, Science 2016, 352, 333-337.

3. 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, Science 2016, 353, 1011-1014.

4. J.W.D. Ng, M. García-Melchor, M. Bajdich, C. Kirk, P. Chakthranont, A. Vojvodic, T.F. Jaramillo, Nature Energy 2016, 1, 16053.

5. A.S. Walton, J. Fester, M. Bajdich, M. A. Arman, J. Osiecki, J. Knudsen, A. Vojvodic, J.V. Lauritsen, ACS Nano 2015, 9, 2445-2453.

6. J. Fester, M. García-Melchor, A.S. Walton, M. Bajdich, Z. Li, L. Lammich, A. Vojvodic, J.V. Lauritsen, Nature Communications 2017, 8, 14169.

7. A. Vojvodic, J.K. Nørskov, National Science Review 2015, 2, 140-143.  

8. A.D. Doyle, J.H. Montoya, A. Vojvodic, ChemCatChem 2015, 7, 738-742.  

9. M. García-Melchor, L. Vilella, N. López, A. Vojvodic, ChemCatChem 2016, 8, 1792-1798.

Inquiries please contact Rosa M. Vargas rvargas@sas.upenn.edu