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  • 1
    Electronic Resource
    Electronic Resource
    Dramatic bond strength alterations induced on a “rough” surface by small superficial metallic islands. I. Effect of island size and shape (1990)
    Springer
    Catalysis letters 4 (1990), S. 195-215 
    Details
    ISSN: 1572-879X
    Keywords: Hückel method ; surface restructuring ; heterogeneous catalysis ; metallic surfaces
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Islands of different size and shape (square or linear, finite or infinite) are introduced at the FCC positions above a single (100) layer of atoms (one s orbital per atom) in order to represent the roughness of the surface. The extended Hückel method with periodic boundary conditions shows the overlap populationbetween the surface atoms near the islands to be strongly modified. Certain bonds are dramatically weakened, others dramatically strengthened. As immediate consequences the surface is prepared for subsequent restructuring and is activated for heterogeneous catalysis. Depending on the nature of the island (island specificity) and on the band occupancy (metal specificity), a given bond may be catalytically active or not.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00765936
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  • 2
    Electronic Resource
    Electronic Resource
    The instantaneous image effect: A novel contribution to the mechanism of heterogeneous catalysis (1991)
    Springer
    Catalysis letters 9 (1991), S. 287-296 
    Details
    ISSN: 1572-879X
    Keywords: Hydrogen chemisorption theory on nickel ; mechanism of heterogeneous catalysis ; ionic component role of adsorbate ; wave-function in surface bonding ; image dipole interaction with ionic ; component of adsorbate wave function
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A novel contribution to the mechanism of heterogeneous catalysis is discussed for a model H2-on-nickel (100) system. The effect, which corresponds in a first approximation to the dispersion energy between adsorbate molecule and metal, is calculated through (1) admixture of an ionic component in the wave function of the adsorbate; (2) interaction between this ionic component and the image dipole which it creates in the polarizable metal. A single VB model, using an Anderson-type evaluation of the delocalization energy between adsorbate and metal, shows the image contribution to be 10 to 15% of the total adsorbate ↔ metal interaction energy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00773186
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    Paper (German National Licenses)
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