Predominantly, the models with Si/Al ratio of 95 were consid-ered, with one silicon atom per unit cell substituted by aluminium. An acidic form of the zeolite was considered, with a hydrogen atom added to the oxygen atom bonded to the aluminium, forming a Si-O(H)-Al group, i.e., a Brønsted acid site (BAS). As mentioned above, the orthorhombic MFI unit cell includes 12 distinct crystallographic T-sites, each connected to four oxygen atoms, resulting in a total of 48 possible BAS configurations. For models with lower Si/Al ratio, the same modelling procedure was followed as for the unit cell containing one aluminium atom, where more silicon atoms were replaced by aluminium, and subsequently, a proton was added to a neighbouring oxygen to form a BAS.