New research provides insight into design guidelines for the ideal pore width in nanoporous catalytic materials. Nanoporous materials have long narrow aisles, or pores, around 2 nm in diameter. In designing these lab-synthesized materials, researchers strive for the greatest amount of surface area to maximize reaction yield while still allowing molecules to pass each other. Within a single pore molecules have to squeeze past each other, like shoppers in a crowded supermarket aisle. If the aisles are too narrow the molecular shoppers cannot pass and reach the shelves where the vital catalytic groups are located; if too wide then vital space is sacrificed. Now a team of chemists and applied mathematicians has described the efficiency of molecular passing in narrow pores which enables the assessment of the optimal pore diameter for pores in nanomaterials. They ran simulations that took into account the random motion of a pair of molecules as they moved through a pore and then used specialized mathematical equations to calculate even more precise results. The ability to model the ideal pore diameter will help researchers streamline the design of nanoporous catalytic materials used in catalysis and enable control of chemical transformations.
Langevin and Fokker-Planck Analyses of Inhibited Molecular Passing Processes Controlling Transport and Reactivity in Nanoporous Materials