Theoretical study of chemisorption sites for oxygen on the NbC(100) surface

Journal Article · Thu Oct 01 04:00:00 EDT 1987 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.452920· OSTI ID:6254787

Orita, M; Kojima, I; Miyazaki, E

Theoretical calculations using the DV-X..cap alpha..-MO method have been performed for various clusters to investigate the chemisorption site of oxygen on the NbC(100) surface. The electronic edge effects arising from the use of the cluster model were found to be small when the total local density of states (LDOS) curve for a surface atom surrounded by all of their nearest-neighbor atoms was compared with ultraviolet photoelectron spectroscopy (UPS) spectrum. It was found that an oxygen chemisorbed on such a surrounded carbon atom created stable covalent bonds with neighboring niobium atoms as well as the carbon atom, and that the LDOS difference curve of the carbon on-top model was in good agreement with UPS difference spectrum of oxygen adsorbed on a NbC(100) surface. However, the oxygen adsorbed on the niobium atom was unstable, and the calculated LDOS curve was not in agreement with the experimental UPS spectrum.

• Research Organization: Department of Chemistry, Tokyo Institute of Technology, Ookayama, Meguro-ku, Tokyo 152, Japan
• OSTI ID: 6254787
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 87:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
CARBIDES
CARBON COMPOUNDS
CHEMICAL REACTIONS
CHEMISORPTION
ELECTRON SPECTROSCOPY
ELEMENTS
MOLECULAR ORBITAL METHOD
NIOBIUM CARBIDES
NIOBIUM COMPOUNDS
NONMETALS
OXYGEN
PHOTOELECTRON SPECTROSCOPY
REFRACTORY METAL COMPOUNDS
SEPARATION PROCESSES
SORPTION
SORPTIVE PROPERTIES
SPECTROSCOPY
SURFACE PROPERTIES
TRANSITION ELEMENT COMPOUNDS