The effect of pristine and hydroxylated oxide surfaces on the guaiacol HDO process: A DFT study - data

This dataset was produced in course of a density functional theory (DFT) study of the adsorption of five different compounds derived from lignin, e.g., guaiacol (GUA), catechol (CAT), phenol (PHE), anisole (ANI) and benzene (BEN), have been studied on clean and hydroxylated oxide surfaces using a periodic DFT study (GGA-RPBE). The oxide surfaces, including acid-base and reducible properties, e.g., γ-Al₂O₃ (110), CeO₂ (111), MgO (100), β-SiO₂ (100) and a-TiO₂ (101), were selected for this study as candidates to support HDO catalysts. The dataset file (.xlsx) contains the hydrogen and oxygen adsorption on clean surfaces (in eV), the band centres of valence and the conduction bands of clean and hydroxylated surfaces (in eV). Moreover, it contains information about the adsorption of five compounds (e.g. GUA, CAT, PHE, ANI, and BEN) on clean and hydroxylated surfaces (in eV).

Research results based upon these data are published at http://doi.org/ 10.1002/cphc.202100583