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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4298

Title: COMPETITION EFFECTS IN SURFACE-DIFFUSION CONTROLLED REACTIONS - THEORY AND BROWNIAN DYNAMICS SIMULATIONS
Authors: KHAKHAR, DV
AGARWAL, US
Keywords: catalytic archipelagos
static traps
model
dependence
islands
arrays
sinks
Issue Date: 1993
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 99(11), 9237-9247
Abstract: Surface diffusion controlled reactions on a heterogeneous catalyst surface comprising randomly placed circular reactive sites are considered. The diffusing species adsorbs onto the surface following Langmuir-Hinshelwood kinetics and reacts instantaneously on contact with a reactive site. Approximate theories are formulated to describe the process for high concentrations of the reactive sites, when competition between the sites is significant, following three different approaches: (i) modification of the single sink theory; (ii) using a cell model; and (iii) using an effective medium theory. The predictions of the theories are compared with the results of multiparticle Brownian dynamics simulations for the overall reaction rate, the bulk concentration of the reactive species, and the ensemble averaged concentration profile around a reactive site. The effective medium theory is found to give the best results among the theories considered, and the predictions are in good agreement with the computational results.
URI: http://dx.doi.org/10.1063/1.465540
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4298
http://hdl.handle.net/10054/4298
ISSN: 0021-9606
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