Characterization of catalyst surfaces by ab-initio thermodynamics and STM data calculations
- ZnO and Cu/ZnO are important industrial catalysts for many hydrogenation reactions, for example, the methanol synthesis from synthesis gas. The identification of the dominant surface structures (adsorbates and surface defects) under reaction conditions is essential for a microscopic understanding of the activity of a catalyst. Using density functional theory (DFT) combined with a thermodynamic formalism, the stability of catalytic surfaces has been studied as a function of the redox properties of a surrounding gas phase. To give guidelines on how the surface structures may appear in scanning tunneling microscopy (STM) experiments, the Bardeen's perturbation approach and the Tersoff--Hamann approximation theories have been implemented within the DFT framework and the surface structures have been characterized by calculated STM images.
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| Author: | Roman KováčikGND |
|---|---|
| URN: | urn:nbn:de:hbz:294-19541 |
| Referee: | Bernd MeyerGND, Volker StaemmlerGND |
| Document Type: | Doctoral Thesis |
| Language: | English |
| Date of Publication (online): | 2007/07/10 |
| Date of first Publication: | 2007/07/10 |
| Publishing Institution: | Ruhr-Universität Bochum, Universitätsbibliothek |
| Granting Institution: | Ruhr-Universität Bochum, Fakultät für Chemie und Biochemie |
| Date of final exam: | 2007/06/08 |
| Creating Corporation: | Fakultät für Chemie und Biochemie |
| GND-Keyword: | Heterogene Katalyse; Oberflächenchemie; Dichtefunktionalformalismus / Thermodynamik; Rastertunnelmikroskopie; Störungstheorie |
| Institutes/Facilities: | Lehrstuhl für Theoretische Chemie |
| Dewey Decimal Classification: | Naturwissenschaften und Mathematik / Chemie, Kristallographie, Mineralogie |
| faculties: | Fakultät für Chemie und Biochemie |
| Licence (German): |  Keine Creative Commons Lizenz - es gelten der Veröffentlichungsvertrag und das deutsche Urheberrecht |
