The main MFI model used throughout the work (investigating factors such as water dynamics, temperature, and the proximity of Al atoms) is an orthorhombic cell of MFI containing 12 T-sites. For discussion and comparison with experimental data and other studies (see Section 4.1), the MFI model with a monoclinic symmetry, the so-called ZSM-5, with 24 T-sites, was considered.