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DOI: 10.5445/IR/1000050066

Quantum chemical investigations on adsorption processes at oxide surfaces

Li, Qiang

Abstract:
The adsorption of small molecules on oxide surfaces plays an important role in understanding catalytic reactions on the surfaces. This thesis discusses several adsorption processes on oxide surfaces by both periodic method with plane waves and embedded cluster method. We focused on adsorption geometries, adsorption energies and vibrational frequencies, in combine with experiments.


Zugehörige Institution(en) am KIT Institut für Physikalische Chemie (IPC)
Publikationstyp Hochschulschrift
Jahr 2015
Sprache Englisch
Identifikator URN: urn:nbn:de:swb:90-500661
KITopen ID: 1000050066
Verlag Karlsruhe
Abschlussart Dissertation
Fakultät Fakultät für Chemie und Biowissenschaften (CHEM-BIO)
Institut Institut für Physikalische Chemie (IPC)
Prüfungsdaten 23.10.2015
Referent/Betreuer PD Dr. K. Fink
Schlagworte Adsorption, oxide surface, periodic calculation, embeded cluster
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