Teitl: Structural study of MFI zeolites nanosheets

Dyfyniad
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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2016
Fformat y data: *.txt
Meddalwedd ofynnol: Any text editor
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2016.0008216746

Disgrifiad

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


Allweddeiriau

Density functional theory, Lewis acids, Surface science

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-08-07 am 15:23