Catalysis by transition metal compounds [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 1978.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
- Physical Description:
- Pages: 153 : digital, PDF file
- Additional Creators:
- University of Illinois at Urbana-Champaign
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- The catalytic properties of cobalt oxide (Co0) 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.
- Published through SciTech Connect.
Klein, D. L.
- Funding Information:
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