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. https://doi.org/10.17035/d.2016.0008385635

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

DOI URL: http://doi.org/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 Fe_A sites, while methanol is formed via hydrocarboxyl intermediates on Fe_B 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