Reaction rate of a composite core–shell nanoreactor with multiple nanocatalysts
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Accepted version
Author(s)
Type
Journal Article
Abstract
We present a detailed theory for the total reaction rate constant of a composite core–shell nanoreactor, consisting of a central solid core surrounded by a hydrogel layer of variable thickness, where a given number of small catalytic nanoparticles are embedded at prescribed positions and are endowed with a prescribed surface reaction rate constant. Besides the precise geometry of the assembly, our theory accounts explicitly for the diffusion coefficients of the reactants in the hydrogel and in the bulk as well as for their transfer free energy jump upon entering the hydrogel shell. Moreover, we work out an approximate analytical formula for the overall rate constant, which is valid in the physically relevant range of geometrical and chemical parameters. We discuss in depth how the diffusion-controlled part of the rate depends on the essential variables, including the size of the central core. In particular, we derive some simple rules for estimating the number of nanocatalysts per nanoreactor for an efficient catalytic performance in the case of small to intermediate core sizes. Our theoretical treatment promises to provide a very useful and flexible tool for the design of superior performing nanoreactor geometries with optimized nanoparticle load.
Date Issued
2016-07-05
Date Acceptance
2016-07-04
Citation
Physical Chemistry Chemical Physics, 2016, 18, pp.20758-20767
ISSN
1463-9084
Publisher
Royal Society of Chemistry
Start Page
20758
End Page
20767
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
18
Copyright Statement
© 2016 Royal Society of Chemistry
Subjects
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status
Published