Teitl: DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the internal and External Surfaces of Zeolite MFI

Dyfyniad
Hernandez-Tamargo C, Roldan A, de Leeuw NH (2016). DFT Modeling of the Adsorption of Trimethylphosphine Oxide at the internal and External Surfaces of Zeolite MFI. Cardiff University. http://doi.org/10.17035/d.2016.0009738222


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, xls
Meddalwedd ofynnol: no especial software required
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
Nifer y ffeiliau yn y set ddata: 5
DOI: 10.17035/d.2016.0009738222

Disgrifiad

In this work, we used different computational tools to model pure and Al-doped MFI zeolite. The outcome of this study is clear evidences of the acidic character of the surface and internal cavities but we also quantified it using trimethysphosphine, which is actually used during the experiments. We have found that the acidity depends on the concentration of trimethysphosphine and its orientation respect to the active site.

The Dataset contains complementary information to the data in the publication, including geometrical and energetic values as well as a set of balls-and-sticks representations of the different screened configurations, which lead to this conclusive publication.

Research results based upon these data are publiushed at http://dx.doi.org/10.1021/acs.jpcc.6b03448


Allweddeiriau

Density functional theory, Lewis acids

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-05-07 am 13:17