Chemistry, Mathematics, Physics and Astronomy, Ames Laboratory
Journal or Book Title
Journal of Chemical Physics
Statistical mechanical modeling is performed of a catalytic conversion reaction within a functionalized nanoporous material to assess the effect of varying the reaction product-pore interior interaction from attractive to repulsive. A strong enhancement in reactivity is observed not just due to the shift in reaction equilibrium towards completion but also due to enhanced transport within the pore resulting from reduced loading. The latter effect is strongest for highly restricted transport (single-file diffusion), and applies even for irreversible reactions. The analysis is performed utilizing a generalized hydrodynamic formulation of the reaction-diffusion equations which can reliably capture the complex interplay between reaction and restricted transport.
Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires permission of the author and the American Institute of Physics.
American Institute of Physics
Wang, Jing; Ackerman, David M.; Lin, Victor S.-Y.; Pruski, Marek; and Evans, James W., "Controlling reactivity of nanoporous catalyst materials by tuning reaction product-pore interior interactions: Statistical mechanical modeling" (2013). Physics and Astronomy Publications. 188.