Premium
Heterogeneous reactions over fractal surfaces: A multifractal scaling analysis
Author(s) -
Lee ShyiLong,
Lee ChungKung
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:3<337::aid-qua6>3.0.co;2-x
Subject(s) - isomerization , sticking probability , multifractal system , scaling , chemistry , yield (engineering) , monte carlo method , probability distribution , adsorption , fractal , statistical physics , thermodynamics , catalysis , physics , mathematics , statistics , geometry , mathematical analysis , desorption , biochemistry
Monte Carlo simulations of Eley–Rideal (ER) mechanisms withfixed and varying sticking probabilities, p , as well as a three‐stepcatalytic reaction (TCR) over fractal surfaces were performed to examinethe morphological effect on the above‐mentioned reactions. The effect ofdecay and enhancing profiles on the reaction probability distribution (RPD)for the ER reaction as well as effects of a varying probability of reactionsteps on the normalized selectivity distribution (NSD) for the three‐stepreaction were then analyzed by multifractal scaling techniques. For ER witha fixed sticking probability, a small p value tends to yieldhomogeneous RPD. For ER with a varying sticking probability, the RPD isrevealed to be spatially uniform at fast decay and rather concentrated at afaster enhancing rate. For the three‐step reaction, a largedimerization/isomerization ratio increases the position distinctionamong active sites as the adsorption probability equals 1. At a smalladsorption probability, the dimerization/isomerization ratio causes noeffect on the NSD. Heterogeneity of surfaces as reflected in themultifractal analysis will also be discussed. © 1997 John Wiley& Sons, Inc. Int J Quant Chem 64 : 337–350, 1997