Controlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling

TitleControlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling
Publication TypeJournal Article
Year of Publication2013
AuthorsWang J, Ackerman DM, Lin VSY, Pruski M, Evans JW
Journal TitleJournal of Chemical Physics
Volume138
Pages134705
Date Published04
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000317788500049
Keywordsdesign, single-file diffusion, systems, TRANSPORT
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. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798463]

URL<Go to ISI>://WOS:000317788500049
DOI10.1063/1.4798463