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Pore diameter dependence of catalytic activity: p-nitrobenzaldehyde conversion to an aldol product in amine-functionalized mesoporous silica

TitlePore diameter dependence of catalytic activity: p-nitrobenzaldehyde conversion to an aldol product in amine-functionalized mesoporous silica
Publication TypeJournal Article
Year of Publication2018
AuthorsGarcia, A, Slowing, II, Evans, JW
JournalJournal of Chemical Physics
Volume149
Pagination024101
Date Published07
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000438891400003
Keywordsacid, chemistry, condensation, cooperative catalysis, dynamics, ellipsoidal molecules, hydrodynamic properties, particles, physics, single-file diffusion, systems, translation
Abstract

heory for small and large d where simulation is inefficient. The connection with the catalytic activity and yield is achieved by the incorporation of results for P into a multi-scale modeling framework. Specifically, we apply a spatially coarse-grained (CG) stochastic model for the overall catalytic reaction-diffusion process in MSN. Pores are treated as linear arrays of cells from the ends of which species adsorb and desorb, and between which species hop and exchange, with the exchange rate reflecting P. CG model predictions including yield are assessed by Kinetic Monte Carlo simulation. Published by AIP Publishing.

DOI10.1063/1.5037618
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3D Catalysis

Alternate JournalJ. Chem. Phys.