Title: CO₂ conversion into acetic acid (CH₃COOH) on the greigite Fe₃S₄{111} surface - data

Citation
Santos-Carballal D, Roldan A, de Leeuw NH (2020). CO₂ conversion into acetic acid (CH₃COOH) on the greigite Fe₃S₄{111} surface - data. Cardiff University. http://doi.org/10.17035/d.2020.0040949136


Access Rights: Data can be made freely available subject to attribution
Access Method: Click to email a request for this data to opendata@cardiff.ac.uk

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2020
Data format: .txt
Software Required: Any text editor.
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2020.0040949136

Description

The redcution of CO2 into acetic acid (CH3COOH) on the greigite Fe3S4{111} surface has been investigated using density functional theory (DFT) calculations. CH3COOH is an important commodity chemical widely used in a myriad of industrial processes, whose production still largely depends on homogeneous catalysts based on expensive rare metals. Fe3S4 is an iron sulfide phase ubiquitous in several types of environments, where it has been linked to the catalytic conversion of CO2 into the first organic molecules. The work involved studying three mechanistic pathways to account for the formation of CH3COOH on the two catalytic sites of the Fe3S4{111} surface. The data described here are ASCII files containing the vibrational frequencies of the glyoxalate intermediates adsorbed on the Fe3S4{111} surface. Calculations were carried out using the Vienna Ab-initio Simulation Package (VASP).


Keywords

Density functional theory, Iron sulfides, Surface science, Thiospinels

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Last updated on 2020-08-12 at 10:09