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Multi-functionalization of nanoporous catalytic materials to enhance reaction yield: Statistical mechanical modeling for conversion reactions with restricted diffusive transport

Published online by Cambridge University Press:  24 March 2014

Jing Wang ,
Andrés Garcia ,
David M. Ackerman ,
Mark S. Gordon ,
Igor I. Slowing ,
Takeshi Kobayashi ,
Marek Pruski  and
James W. Evans
Jing Wang
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A. Department of Mathematics, Iowa State University, Ames, IA 50011, U.S.A.
Andrés Garcia
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A. Department of Physics & Astronomy, Iowa State University, Ames, IA 50011, U.S.A.
David M. Ackerman
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A.
Mark S. Gordon
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A. Department of Chemistry, Iowa State University, Ames, IA 50011, U.S.A.
Igor I. Slowing
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A. Department of Chemistry, Iowa State University, Ames, IA 50011, U.S.A.
Takeshi Kobayashi
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A.
Marek Pruski
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A. Department of Chemistry, Iowa State University, Ames, IA 50011, U.S.A.
James W. Evans
Affiliation:
Ames Laboratory – USDOE, Iowa State University, Ames, IA 50011, U.S.A. Department of Mathematics, Iowa State University, Ames, IA 50011, U.S.A. Department of Physics & Astronomy, Iowa State University, Ames, IA 50011, U.S.A.
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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.

Keywords

catalyticnanoscalediffusion
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1641: Symposium AA – Catalytic Nanomaterials for Energy and Environment , 2014 , mrsf13-1641-aa08-02
Copyright
Copyright © Materials Research Society 2014 

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References

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