| AVS 63rd International Symposium & Exhibition | |
| Fundamental Discoveries in Heterogeneous Catalysis Focus Topic | Thursday Sessions |
| Session HC+SS-ThA |
| Session: | Advances in Theoretical Models and Simulations of Heterogeneously-catalyzed Reactions |
| Presenter: | Wei Zhao, University of Washington |
| Authors: | W. Zhao, University of Washington M. Bajdich, Stanford University S. Carey, University of Washington M. Hoffmann, Stanford University A. Vojvodic, Stanford University J. Nørskov, Stanford University C.T. Campbell, University of Washington |
| Correspondent: | Click to Email |
The energetics of the reactions of water with metal oxide surfaces are of tremendous interest for catalysis and electrocatalysis, yet the energy for the dissociative adsorption of water was only previously known on one well-defined oxide surface, Fe3O4(111).[1] Here we report the first calorimetric measurement of the heat of reaction for the dissociative adsorption of water on NiO(111)-2x2 as a function of coverage, showing that the heat of dissociative adsorption decreases with coverage from 177 kJ/mol to 119 kJ/mol in the first 0.25 ML of coverage. These measurements provide an important benchmark for validating computational estimates of adsorption energies of molecular fragments on correlated metal-oxide such as NiO and for oxide surface chemistry in general, which is more challenging in this respect than for metal or wide-gap semiconductor surfaces. We also present DFT calculations of the energetics of this reaction, and compare it to the calorimetric results.
[1] P. Dementyev, K.-H. Dostert, F. Ivars-Barceló, C.P. O'Brien, F. Mirabella, S. Schauermann, X. Li, J. Paier, J. Sauer, H.-J. Freund, Water Interaction with Iron Oxides, Angewandte Chemie International Edition, 54 (2015) 13942-13946.