Tautomerization of Phenol at the External Lewis Acid Sites of Sc-, Fe- and Ga-substituted Zeolite MFI

The data set was generated during the computational study of the tautomerization of phenol at the external Lewis acid sites of zeolite MFI. The Lewis sites consist on three-coordinated Sc, Fe and Ga atoms replacing one of the framework Si atom. This work intents to analyse the possible role of doped zeolites when they are used as supports during the hydroprocessing of lignin-derived compounds.

The data set consists on excel files with the following information:

(i) The Bader charges and projected density of states (PDOS) of the metal-substituted zeolite.

(ii) The reaction pathways for the dehydration of the metal-substituted silanol at the external surface of zeolite MFI.

(iii) The reaction pathways for the tautomerization of phenol at the external surface of zeolite MFI.

These files follows the same order of the information presented in the main manuscript and they are numbered according to the subsection within the manuscript.