Quantum chemical study of ZnO, Cu/ZnO, Cu/sub 2/O, and CuO clusters and CO chemisorption on ZnO(0001), CuZnO(0001), and Cu/ZnO(0001) surfaces
Copper/zinc oxide mixtures show strong synergistic effects when used together as catalysts, particularly in methanol synthesis and water-gas-shift reactions. The authors have employed semiempirical quantum-mechanical calculations (INDO) to study the electronic properties of ZnO, CuO, and CuO/sub 2/ clusters (less than or equal to 26 atoms), of Cu absorbed on or substituted in these ZnO clusters, and of CO chemisorbed on ZnO(0001) and Cu/ZnO clusters. The results are discussed in light of models previously proposed to explain the unique properties of Cu/ZnO catalysts, which often involve Cu/sup +/ impurities in (on) the ZnO lattice. They use mainly the calculated charge on the Cu atom and its interaction with CO to address the electronic properties of Cu substituted in and adsorbed on ZnO clusters. Their results for neutral clusters indicate that, with respect to atomic charge, this Cu is quite similar in nature to the Cu atoms of bulk CuO or the Zn atoms of ZnO, where the metal has a formal oxidation state of +2. The Cu site in these ZnO clusters shows unique electron affinity properties, accepting a major fraction of the added electron density for anionic clusters. The mechanisms of CO chemisorptive bond formation on Cu(100), ZnO(0001), and Cu-doped ZnO are compared and contrasted based on the present results and those in the literature.
- Research Organization:
- Indiana Univ., Bloomington (USA)
- OSTI ID:
- 5355250
- Journal Information:
- J. Phys. Chem.; (United States), Journal Name: J. Phys. Chem.; (United States) Vol. 91:27; ISSN JPCHA
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
AFFINITY
ALCOHOLS
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CATALYSIS
CATALYSTS
CATALYTIC EFFECTS
CHALCOGENIDES
CHEMICAL PREPARATION
CHEMICAL REACTIONS
CHEMISORPTION
COPPER COMPOUNDS
COPPER OXIDES
DATA
HYDROXY COMPOUNDS
INFORMATION
IONIZATION POTENTIAL
MATHEMATICAL MODELS
MECHANICS
METHANOL
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDATION
OXIDES
OXYGEN COMPOUNDS
QUANTUM MECHANICS
SEPARATION PROCESSES
SHIFT PROCESSES
SORPTION
SYNTHESIS
THEORETICAL DATA
TRANSITION ELEMENT COMPOUNDS
ZINC COMPOUNDS
ZINC OXIDES