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).本数据集源于一项周期性密度泛函理论（GGA-RPBE泛函）研究，该研究针对五种木质素衍生化合物——愈创木酚（guaiacol, GUA）、邻苯二酚（catechol, CAT）、苯酚（phenol, PHE）、苯甲醚（anisole, ANI）与苯（benzene, BEN）在清洁及羟基化氧化物表面的吸附行为展开。所选用的氧化物表面兼具酸碱与可还原特性，具体包括γ-Al₂O₃(110)、CeO₂(111)、MgO(100)、β-SiO₂(100)及α-TiO₂(101)，上述表面均被遴选为加氢脱氧（hydrodeoxygenation, HDO）催化剂的载体候选材料。该.xlsx格式数据集文件收录了以下数据：清洁表面上氢与氧的吸附能（单位：电子伏特，eV）、清洁及羟基化表面的价带与导带中心能级（单位：eV）；此外还包含五种目标化合物在清洁与羟基化表面的吸附能数据（单位：eV）。