| AVS 58th Annual International Symposium and Exhibition | |
| Surface Science Division | Tuesday Sessions |
| Session SS1-TuM |
| Session: | Chemisorption & Surface Reactions |
| Presenter: | Manos Mavrikakis, University of Wisconsin Madison |
| Correspondent: | Click to Email |
Hydrogen is a frequent participant in several heterogeneously catalyzed reactions, including Fischer-Tropsch Synthesis (FTS) of fuels, ammonia synthesis, oxygen reduction reaction (ORR), NO reduction, preferential oxidation of CO in the presence of H2 (PROX), etc. Having analyzed the detailed aspects of the reaction mechanism for a number of these reactions on various transition metal and alloy surfaces using first-principles methods, some common principles governing the role of hydrogen in a wide range of catalytic transformations begin to emerge. In this presentation, we will discuss these common mechanistic principles by examples, including FTS1,2, NO-reduction, ORR3, PROX4,5, through an analysis of the energetics of alternative elementary reaction steps and the resulting potential energy diagrams. Connections to observations from experimental studies provide an invaluable perspective for the evaluation of our theoretical assessments.
References
1. M. Ojeda, R. Nabar, A. U. Nilekar, A. Ishikawa, M. Mavrikakis, E. Iglesia, Journal of Catalysis 272, 287 (2010).
2. M. Ojeda, A. Li, R. Nabar, A. U. Nilekar, M. Mavrikakis, E. Iglesia, Journal of Physical Chemistry C 114, 19761 (2010).
3. D. C. Ford, A. U. Nilekar, Y. Xu, M. Mavrikakis, Surface Science 604, 1565 (2010).
4. A. U. Nilekar, S. Alayoglu, B. Eichhorn, M. Mavrikakis, Journal of the American Chemical Society 132, 7418 (2010).
5. S. Alayoglu, A. U. Nilekar, M. Mavrikakis, B. Eichhorn, Nature Materials 7, 333 (2008).