Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite

Abstract

AbstractIntracrystalline zeolite silanol defect groups (≡SiOH) were modelled in silicalite (silica ZSM‐5, MFI) using experimental data. We make a molecular dynamics study on the self‐diffusivity of benzene in silicalite with defects. The simulations at three different loadings (1, 3 and 5 benzene per unit cell) and temperatures (298, 348 and 398 K) allow to calculate self‐diffusivity, adsorption energy and the activation energy. The results show that benzene self‐diffusivity in silicalite is increased by the presence of silanol defects. Previous experimental results support this claim.