Campus Units

Chemistry, Mathematics, Physics and Astronomy, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2013

Journal or Book Title

Journal of Chemical Physics

Volume

138

Issue

13

First Page

134705-1

Last Page

134705-9

DOI

10.1063/1.4798463

Abstract

Statistical mechanical modeling is performed of a catalytic conversion reaction within a functionalized nanoporous material to assess the effect of varying the reaction product-pore interior interaction from attractive to repulsive. A strong enhancement in reactivity is observed not just due to the shift in reaction equilibrium towards completion but also due to enhanced transport within the pore resulting from reduced loading. The latter effect is strongest for highly restricted transport (single-file diffusion), and applies even for irreversible reactions. The analysis is performed utilizing a generalized hydrodynamic formulation of the reaction-diffusion equations which can reliably capture the complex interplay between reaction and restricted transport.

Comments

The following article appeared in Journal of Chemical Physics 138, 13 (2013): 134705 and may be found at doi:10.1063/1.4798463 .

Rights

Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

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