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Article
Controlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling
Journal of Chemical Physics
  • Jing Wang, Iowa State University
  • David M. Ackerman, Iowa State University
  • Victor S.-Y. Lin, Iowa State University
  • Marek Pruski, Iowa State University
  • James W. Evans, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2013
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
Citation Information
Jing Wang, David M. Ackerman, Victor S.-Y. Lin, Marek Pruski, et al.. "Controlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling" Journal of Chemical Physics Vol. 138 Iss. 13 (2013) p. 134705-1 - 134705-9
Available at: http://works.bepress.com/james-evans/25/