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Article
Catalytic Conversion Reactions in Nanoporous Systems with Concentration-Dependent Selectivity: Statistical Mechanical Modeling
Physical Review E
  • Andrés García, Iowa State University
  • Jing Wang, Iowa State University
  • Theresa L. Windus, Iowa State University
  • Aaron D. Sadow, Iowa State University
  • James W. Evans, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
5-20-2016
DOI
10.1103/PhysRevE.93.052137
Abstract
Statistical mechanical modeling is developed to describe a catalytic conversion reaction A→Bc or Bt with concentration-dependent selectivity of the products, Bc or Bt, where reaction occurs inside catalytic particles traversed by narrow linear nanopores. The associated restricted diffusive transport, which in the extreme case is described by single-file diffusion, naturally induces strong concentration gradients. Furthermore, by comparing kinetic Monte Carlo simulation results with analytic treatments, selectivity is shown to be impacted by strong spatial correlations induced by restricted diffusivity in the presence of reaction and also by a subtle clustering of reactants, A.
Comments

This is an article from Physical Review E 93 (2016): 052137-1, doi: 10.1103/PhysRevE.93.052137. Posted with permission.

Copyright Owner
American Physical Society
Language
en
File Format
application/pdf
Citation Information
Andrés García, Jing Wang, Theresa L. Windus, Aaron D. Sadow, et al.. "Catalytic Conversion Reactions in Nanoporous Systems with Concentration-Dependent Selectivity: Statistical Mechanical Modeling" Physical Review E Vol. 93 Iss. 5 (2016) p. 052137-1 - 052137-12
Available at: http://works.bepress.com/theresa-windus/24/