Campus Units

Mathematics, Physics and Astronomy, Chemistry, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2014

Journal or Book Title

MRS Proceedings

Volume

1641

First Page

1

Last Page

6

DOI

10.1557/opl.2014.321

Abstract

Multi-functionalization of catalytically-active nanomaterials provides a valuable tool for enhancing reaction yield by shifting reaction equilibrium, and potentially also by adjusting reaction-diffusion kinetics. For example, multi-functionalization of mesoporous silica to make the interior pore surface hydrophobic can enhance yield in dehydration reactions. Detailed molecular-level modeling to describe the pore environment, as well as the reaction and diffusion kinetics is challenging, although we briefly discuss current strategies. Our focus, however, is on coarse-grained stochastic modeling of the overall catalytic process for highly restricted transport within narrow pores (with single-file diffusion), while accounting for a tunable interaction of the pore interior with reaction products. We show that making the pore interior unfavorable to products can significantly enhance yield due to both thermodynamic and kinetics factors.

Comments

This article is from MRS Proceedings 1641 (2014): 6 pp., doi:10.1557/opl.2014.321 . Posted with permission.

Copyright Owner

Materials Research Societ

Language

en

File Format

application/pdf

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