| AVS 64th International Symposium & Exhibition | |
| Fundamental Discoveries in Heterogeneous Catalysis Focus Topic | Thursday Sessions |
| Session HC+SS-ThA |
| Session: | Combined Experimental and Theoretical Explorations of the Dynamics of Heterogeneously Catalyzed Reactions |
| Presenter: | Heriberto Fabio Busnengo, CONICET and Universidad Nacional de Rosario, Argentina |
| Correspondent: | Click to Email |
The study of dissociative adsorption of methane on transition-metal surfaces and transition-metal atoms deposited on oxide surfaces is of great importance to understand the reaction mechanisms governing the catalytic steam reforming process used to produce molecular hydrogen. In particular, the understanding of the origin of the role of surface temperature, surface defects involving reduced coordination metal atoms, and possible effects of the oxide support have significantly increased during the last years thanks to both, experiments and first principles calculations.
In this talk we will describe and discuss some of these recent advances by focusing on theoretical developments allowing us today, to model with unprecedented accuracy the interaction of methane with transition metal atoms under ultra high vacuum conditions and in particular, molecular beam experiments. This has been possible in part, thanks to the increase of processing power of modern computers, to methodological developments allowing to describe quantum mechanically the molecule-surface interaction dynamics, and new methods to accurately represent full dimensional interaction potentials from first principles calculations.