Catalysis by transition metal compounds

Technical Report · Sun Jan 01 00:00:00 EST 1978

DOI:https://doi.org/10.2172/6760075· OSTI ID:6760075

Klein, D. L.

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.

• Research Organization: Univ. of Illinois at Urbana-Champaign, IL (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: EY-76-C-02-1198
• OSTI ID: 6760075
• Report Number(s): COO-1198-1234; TRN: 79-004143
• Resource Relation: Other Information: Thesis
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
COBALT OXIDES
CATALYTIC EFFECTS
ELECTRONIC STRUCTURE
CATALYSIS
CHEMISORPTION
HARTREE-FOCK METHOD
HYDROGEN
CHALCOGENIDES
CHEMICAL REACTIONS
COBALT COMPOUNDS
CRYOGENIC FLUIDS
ELEMENTS
FLUIDS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
SEPARATION PROCESSES
SORPTION
TRANSITION ELEMENT COMPOUNDS
400201* - Chemical & Physicochemical Properties