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Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling

TitleCatalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling
Publication TypeJournal Article
Year of Publication2016
AuthorsGarcia, A, Wang, J, Windus, TL, Sadow, AD, Evans, JW
JournalPhysical Review E
Volume93
Pagination052137
Date Published05
Type of ArticleArticle
ISBN Number2470-0045
Accession NumberWOS:000376263100001
Keywordskinetics, molecules, physics, single-file diffusion, tracer exchange, zeolite
Abstract

B-c or B-t with concentration-dependent selectivity of the products, B-c or B-t, 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.

DOI10.1103/PhysRevE.93.052137
Custom 1

Chemical Physics

Alternate JournalPhys. Rev. E