Nanoporous materials are used in technologies such as mass separation by adsorption or permeation and conversion in heterogeneous catalysis. These processes are often transport-limited by the diffusion rate of the molecules involved. Here the wor...
Artikel
Effect of Intracrystalline Silanol Defects on the Diffusivity of Benzene in Silicalite Zeolite
Von Wiley-VCH zur Verfügung gestellt
Abstract
Intracrystalline 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.
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