Title: Structural study of MFI zeolites nanosheets

Citation
Hernandez-Tamargo C, Roldan A, de Leeuw NH (2016). Structural study of MFI zeolites nanosheets. Cardiff University. http://doi.org/10.17035/d.2016.0008216746


Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2016
Data format: *.txt
Software Required: Any text editor
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2016.0008216746

Description

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


Keywords

Density functional theory, Lewis acids, Surface science

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Last updated on 2019-08-07 at 15:23