Chemistry, Ames Laboratory
Journal or Book Title
We analyze the interplay between anomalous transport and conversion reaction kinetics in mesoporous materials functionalized with catalytic groups. Of primary interest is functionalized mesoporous silica containing an array of linear pores with diameters tunable from 2-10 nm, although functionalization can produce smaller effective diameters, d. For d < 2 nm, transport and specifically passing of reactant and product species within the pores can be strongly inhibited (single-file diffusion). The distribution of catalytic groups can also vary depending on the synthesis approach. We apply statistical mechanical modeling (utilizing spatially discrete stochastic lattice-gas models) to explore the dependence of reactivity on the extent of inhibition of passing of species within the pore, as well as on the distribution of catalytic sites.
Materials Research Society
Wang, Jing; Ackerman, David; Kandel, Kapil; Slowing, Igor I.; Pruski, Marek; and Evans, James W., "Conversion Reactions in Surface-Functionalized Mesoporous Materials: Effect of Restricted Transport and Catalytic Site Distribution" (2012). Ames Laboratory Publications. 307.