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

Citation
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


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, xls
Software Required: no especial software required
Estimated total storage size of dataset: Less than 100 megabytes
Number of Files In Dataset: 5
DOI: 10.17035/d.2016.0009738222

Description

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


Keywords

Density functional theory, Lewis acids

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Last updated on 2019-05-07 at 13:17