Multi-functionalization of nanoporous catalytic materials to enhance reaction yield: Statistical mechanical modeling for conversion reactions with restricted diffusive transport. Issue 1641 (24th March 2014)

• Record Type: Journal Article
• Authors: Wang, Jing; Garcia, Andrés; Ackerman, David M.; Gordon, Mark S.; Slowing, Igor I.; Kobayashi, Takeshi; Pruski, Marek; Evans, James W.
• Is Part Of: MRS proceedings. Issue 1641:(2014)
• Publication Date: 2014-03-24
• Subjects: Electrical engineering -- Congresses; Physics -- Congresses; Materials -- Research -- Congresses; Materials science -- Congresses; 620.11
• DOI: 10.1557/opl.2014.321
• Languages: English
• ISSNs: 0272-9172

Abstract

<abstract abstract-type="normal"> <title>ABSTRACT</title> <p>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.</p> </abstract>