Structural study of MFI zeolites nanosheets

The structural comparison between the lamellar version of the MFI zeolite and its bulk has been investigated using Density Functional Theory (DFT). The MFI framework is one of the most used zeolites in industrial catalytic processes. Recently this material has been synthesised with a lamellar morphology (nanosheet) which expands the versatility of this zeolite. The work has been focused on the description of the nanosheets considering the aluminium doping. The data described here are ASCII files containing the information for the equation of state (energy of the cell vs lattice parameter); O-H vibrational frequencies of the silanol groups and the Bronsted acids; the comparison of the T-O distances, O-T-O and T-O-T angles (where T = Si, Al) between the bulk and the nanosheets; minimum energy reaction pathways described by the Nudged Elastic Bands (NEB) results the dehydration process of aluminium-substituted silanols to obtain Lewis acids. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).Results based upon these data are published at http://dx.doi.org/10.1016/j.jssc.2016.02.006