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


Hawliau Mynediad: Gall data fod ar gael yn rhad ac am ddim yn amodol ar briodoli
Dull Mynediad: I anfon cais i gael y data hwn, ebostiwch opendata@caerdydd.ac.uk

Crewyr y Set Ddata o Brifysgol Caerdydd

Manylion y Set Ddata
Cyhoeddwr: Cardiff University
Dyddiad (y flwyddyn) pryd y daeth y data ar gael i'r cyhoedd: 2016
Fformat y data: .txt; .xls
Meddalwedd ofynnol: Any text editor, Microsoft Office, OpenOffice
Amcangyfrif o gyfanswm maint storio'r set ddata: Llai na 100 megabeit
DOI: 10.17035/d.2016.0008385635

Disgrifiad

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


Allweddeiriau

CO2 hydrogenation, Iron sulfide, Reduction, Surface science

Prosiectau Cysylltiedig

Diweddarwyd y tro diwethaf ar 2019-05-07 am 08:49