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

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