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

Morteo-Flores F, Roldan A (2021). The effect of pristine and hydroxylated oxide surfaces on the guaiacol HDO process: A DFT study - data. Cardiff University. http://doi.org/10.17035/d.2021.0134955250

Access Rights: Data is provided under a Creative Commons Attribution (CC BY 4.0) licence

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Cardiff University Dataset Creators

Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2021

Coverage start date: 19/05/2021

Coverage end date: 30/05/2021

Data format: xlsx

Software Required: The .xlsx file can be viewed with Microsoft Excel or free programs such as OpenOffice or LibreOffice

Estimated total storage size of dataset: Less than 100 megabytes

Number of Files In Dataset: 1

DOI : 10.17035/d.2021.0134955250

DOI URL: http://doi.org/10.17035/d.2021.0134955250


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


Catalysis, Density functional theory, Green Chemistry, Surface Chemistry

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Last updated on 2021-17-09 at 09:21