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. https://doi.org/10.17035/d.2016.0009738222

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

DOI URL: http://doi.org/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