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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