(John Wiley & Sons, 2023-11) Misturini, Alechania; Altundal, Ömer Faruk; García Aznar, Pablo; Kariminasab, Sara; Sastre Navarro, German Ignacio; Instituto Universitario Mixto de Tecnología Química; Generalitat Valenciana; Ministerio de Ciencia e Innovación
[EN] Intracrystalline zeolite silanol defect groups (& EQUIV;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.
