Teitl: Methanol formation from CO2 catalyzed by Fe3S4{111}: formate versus hydrocarboxyl pathways
Dyfyniad
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
Hawliau Mynediad: Creative Commons Attribution 4.0 International
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk
Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2016
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DOI : 10.17035/d.2016.0008385635
DOI URL: http://doi.org/10.17035/d.2016.0008385635
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
Disgrifiad
Allweddeiriau
CO2 hydrogenation, Iron sulfide, Reduction, Surface science
Meysydd Ymchwil
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