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. https://doi.org/10.17035/d.2020.0040949136

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

DOI URL: http://doi.org/10.17035/d.2020.0040949136

Description

THESE DATA UNAVAILABLE - APOLOGIES.

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).