Title: Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways

Citation
Roldan A, de Leeuw NH (2016). Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways. Cardiff University. http://doi.org/10.17035/d.2016.0008385635


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

Cardiff University Dataset Creators

Dataset Details
Publisher: Cardiff University
Date (year) of data becoming publicly available: 2016
Data format: .txt; .xls
Software Required: Any text editor, Microsoft Office, OpenOffice
Estimated total storage size of dataset: Less than 100 megabytes
DOI: 10.17035/d.2016.0008385635

Description

We have carried out a systematic study of the adsorption and selective reduction of CO2 on the Fe3S4{111} surface. We have considered both formate and hydrocarboxyl key intermediates leading to different reaction pathways via Eley-Rideal and Langmuir-Hinshelwood mechanisms and we have built a kinetic model considering the wide range of intermediates in the reaction network. Our results show that the mechanism to produce formic acid takes place via a formate intermediate mostly on FeA sites, while methanol is formed via hydrocarboxyl intermediates on FeB sites. From the kinetic model we have derived a reaction constant comparison and determined the limiting step rates.

The data comprises energies (in eV) of all reactants, intermediaries and transition states.

Results based upon these data are published at http://dx.doi.org/10.1039/c5fd00186b


Keywords

CO2 hydrogenation, Iron sulfide, Reduction, Surface science

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Last updated on 2019-05-07 at 08:49