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Title: Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling

Abstract

Statistical mechanical modeling is developed to describe a catalytic conversion reaction A → Bc or Bt with concentration-dependent selectivity of the products, Bc or Bt, where reaction occurs inside catalytic particles traversed by narrow linear nanopores. The associated restricted diffusive transport, which in the extreme case is described by single-file diffusion, naturally induces strong concentration gradients. Hence, by comparing kinetic Monte Carlo simulation results with analytic treatments, selectivity is shown to be impacted by strong spatial correlations induced by restricted diffusivity in the presence of reaction and also by a subtle clustering of reactants, A.

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1278786
Alternate Identifier(s):
OSTI ID: 1254052
Report Number(s):
IS-J-9017
Journal ID: ISSN 2470-0045; PLEEE8
Grant/Contract Number:  
AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 93; Journal Issue: 5; Journal ID: ISSN 2470-0045
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Garcia, Andres, Wang, Jing, Windus, Theresa L., Sadow, Aaron D., and Evans, James W. Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling. United States: N. p., 2016. Web. doi:10.1103/PhysRevE.93.052137.
Garcia, Andres, Wang, Jing, Windus, Theresa L., Sadow, Aaron D., & Evans, James W. Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling. United States. doi:10.1103/PhysRevE.93.052137.
Garcia, Andres, Wang, Jing, Windus, Theresa L., Sadow, Aaron D., and Evans, James W. Fri . "Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling". United States. doi:10.1103/PhysRevE.93.052137. https://www.osti.gov/servlets/purl/1278786.
@article{osti_1278786,
title = {Catalytic conversion reactions in nanoporous systems with concentration-dependent selectivity: Statistical mechanical modeling},
author = {Garcia, Andres and Wang, Jing and Windus, Theresa L. and Sadow, Aaron D. and Evans, James W.},
abstractNote = {Statistical mechanical modeling is developed to describe a catalytic conversion reaction A → Bc or Bt with concentration-dependent selectivity of the products, Bc or Bt, where reaction occurs inside catalytic particles traversed by narrow linear nanopores. The associated restricted diffusive transport, which in the extreme case is described by single-file diffusion, naturally induces strong concentration gradients. Hence, by comparing kinetic Monte Carlo simulation results with analytic treatments, selectivity is shown to be impacted by strong spatial correlations induced by restricted diffusivity in the presence of reaction and also by a subtle clustering of reactants, A.},
doi = {10.1103/PhysRevE.93.052137},
journal = {Physical Review E},
number = 5,
volume = 93,
place = {United States},
year = {2016},
month = {5}
}

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