Catalysis by transition metal compounds

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.U of I OnlyThesi