Density Functional Theory Modelling of the Zeolite-mediated Tautomerization of Phenol and Catechol

We have performed an analysis of the possible tautomerization of phenol and catechol by the Lewis acid sites at the external (010) surface of zeolite MFI using computational chemistry tools. The dataset is described by four excel files, which contain the data presented in the main publication.

The first excel file, titled "3.1_Slab_model_and_Al_distribution.xlsx", presents the relative stability of the aluminium substitution in each T-site, and the pore distortion provoked by the aluminium substitution in each T-site. The distortion is measured by the variation of the separation between the T-sites T7 and T1, and T12 and T6, from the pure-silica zeolite to the aluminium substituted zeolite. This distortion is reported as a percentage.

The second excel file, titled "3.2_Reaction_barriers_Phenol_adsorption_473K.xlsx", presents the energy values along the tautomerization pathway of phenol. The first set labelled "Using internal energies without zero-point energy and entropic corrections (kJ/mol)" uses the internal energies at 0.0 K to calculate the energy barriers. The second set labelled "Using internal energies with zero-point energy and entropic corrections (Free energy at 473 K) (kJ/mol)" uses the free energies calculated at 473.0 K to calculate the energy barriers.

The third excel file, titled "3.3_Reaction_barriers_Cathecol_adsorption_473K.xlsx", presents the energy values along the tautomerization pathway of catechol. The first set labelled "Using internal energies without zero-point energy and entropic corrections (kJ/mol)" uses the internal energies at 0.0 K to calculate the energy barriers. The second set labelled "Using internal energies with zero-point energy and entropic corrections (Free energy at 473 K) (kJ/mol)" uses the free energies calculated at 473.0 K to calculate the energy barriers.

The fourth and last excel file, titled "Bader_charge_Phenol.xlsx", presents the calculated charges of Bader after the dissociation of the O-H bond of phenol for both the non-planar and co-planar adsorptions. The column "Atoms" lists the different atoms of the system. The column "Valence (e-)" lists the number of electrons in the valence states for each atom. The column "Charge (e-)" lists the charge of each atom by subtracting the initial number of valence electrons from the final one.

Research results based upon these data are published at https://doi.org/10.1016/j.mcat.2016.12.020