Theoretical study of Rh/CO species

Journal Article · Thu Jun 30 00:00:00 EDT 1988 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100324a003· OSTI ID:6333501

McKee, M L; Worley, S D

Ab initio theoretical computations for gas-phase Rh/CO species have been performed. The calculations predict that a Rh gem-dicarbonyl species should correspond to Rh in the +1 oxidation state, while a linear RhCO species should refer to metallic rhodium. These predictions are in accord with experimental data for supported Rh catalysts. The calculations also help rationalize the experimental observation that the linear RhCO species forms before the Rh/sup +/(CO)/sub 2/ species upon exposure of supported Rh to CO gas.

• Research Organization: Auburn Univ., AL (USA)
• OSTI ID: 6333501
• Journal Information: J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 92:13; ISSN JPCHA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
CHALCOGENIDES
DATA
DIMENSIONS
ELEMENTS
ENERGY
HARTREE-FOCK METHOD
INFORMATION
LENGTH
METALS
NUMERICAL DATA
OXIDES
OXYGEN COMPOUNDS
PLATINUM METALS
RHODIUM
SORPTIVE PROPERTIES
STRUCTURAL CHEMICAL ANALYSIS
SURFACE PROPERTIES
THEORETICAL DATA
TRANSITION ELEMENTS