Chemistry, Mathematics, Physics and Astronomy, Ames Laboratory
Journal or Book Title
Physical Review E
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. Furthermore, 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.
American Physical Society
García, Andrés; 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" (2016). Chemistry Publications. 983.