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https://hdl.handle.net/2142/25580
Description
Title
Catalysis by transition metal compounds
Author(s)
Klein, David Lee
Issue Date
1978
Doctoral Committee Chair(s)
Williams, W.S.
Kunz, A.B.
Department of Study
Physics
Discipline
Physics
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
transition metal compound catalysis
cobalt oxide
ab initio
Hartree-Rock
bulk electronic structure
Language
en
Abstract
"The catalytic properties of cobalt oxide (CoO) were investigated theoretically. The interactions of atomic hydrogen with small clusters of atoms, representing cobalt oxide surfaces, were calculated using the ab initio Unrestricted Hartree-Fock (UHF) method. The electronic structure of the bulk solid was studied through band and cluster models.
The bulk electronic structure computed predicts insulating behavior for cobalt oxide and agrees with experimental optical results. The ""perfect"" (100) cobalt oxide surface was determined not to chemisorb atomic hydrogen. Singly~ionized oxygen ions located near cation vacancies were found to chemisorb hydrogen, forming two-center covalent bonds. The effect of lattice defects on the creation of singly-ionized oxygen ions was examined. A systematic procedure for the study of surface and bulk electronic properties was discussed. The insights gained from this study should be applicable to other transition metal compounds."
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