ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Monte Carlo simulations of Eley-Rideal (ER) mechanisms with fixed and varying sticking probabilities, p, as well as a three-step catalytic reaction (TCR) over fractal surfaces were performed to examine the morphological effect on the above-mentioned reactions. The effect of decay and enhancing profiles on the reaction probability distribution (RPD) for the ER reaction as well as effects of a varying probability of reaction steps on the normalized selectivity distribution (NSD) for the three-step reaction were then analyzed by multifractal scaling techniques. For ER with a fixed sticking probability, a small p value tends to yield homogeneous RPD. For ER with a varying sticking probability, the RPD is revealed to be spatially uniform at fast decay and rather concentrated at a faster enhancing rate. For the three-step reaction, a large dimerization/isomerization ratio increases the position distinction among active sites as the adsorption probability equals 1. At a small adsorption probability, the dimerization/isomerization ratio causes no effect on the NSD. Heterogeneity of surfaces as reflected in the multifractal analysis will also be discussed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 337-350, 1997
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
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