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

Journal Article · Thu Dec 31 00:00:00 EST 1987 · J. Phys. Chem.; (United States)

DOI:https://doi.org/10.1021/j100311a019· OSTI ID:5355250

Rodriguez, J A; Campbell, C T

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), Vol. 91:27
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
10 SYNTHETIC FUELS
COPPER OXIDES
CATALYTIC EFFECTS
ZINC OXIDES
AFFINITY
CARBON MONOXIDE
CATALYSIS
CATALYSTS
CHEMICAL PREPARATION
CHEMISORPTION
IONIZATION POTENTIAL
MATHEMATICAL MODELS
METHANOL
OXIDATION
QUANTUM MECHANICS
SHIFT PROCESSES
THEORETICAL DATA
ALCOHOLS
CARBON COMPOUNDS
CARBON OXIDES
CHALCOGENIDES
CHEMICAL REACTIONS
COPPER COMPOUNDS
DATA
HYDROXY COMPOUNDS
INFORMATION
MECHANICS
NUMERICAL DATA
ORGANIC COMPOUNDS
OXIDES
OXYGEN COMPOUNDS
SEPARATION PROCESSES
SORPTION
SYNTHESIS
TRANSITION ELEMENT COMPOUNDS
ZINC COMPOUNDS
400201* - Chemical & Physicochemical Properties
090221 - Alcohol Fuels- Chemical Synthesis- (1976-1989)