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Williams, W.S. Kunz, A.B. Klein, David Lee 2011-06-29T17:25:00Z 2011-06-29T17:25:00Z 10000-01-01 1978 "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." Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-29T17:25:00Z No. of bitstreams: 1 1978_klein.pdf: 4701567 bytes, checksum: be5df2cfe295bb004ad4c27526089068 (MD5) Made available in DSpace on 2011-06-29T17:25:00Z (GMT). No. of bitstreams: 1 1978_klein.pdf: 4701567 bytes, checksum: be5df2cfe295bb004ad4c27526089068 (MD5) Previous issue date: 1978 Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-06-29T17:25:00Z Item is restricted indefinitely. Restriction data tranferred 2014-07-01T11:32:27-05:00 Original Data Group with Access UIUC Users [automated] Release Date: none Reason: Thesis Thesis U of I Only 355934 http://hdl.handle.net/2142/25580 en 1978 David Lee Klein transition metal compound catalysis cobalt oxide ab initio Hartree-Rock bulk electronic structure Catalysis by transition metal compounds Dissertation / Thesis text Physics Physics University of Illinois at Urbana-Champaign Dissertation Ph.D.