Jump to main content
Jump to site search

Volume 197, 2017
Previous Article Next Article

Selective hydrogenation of CO on Fe3S4{111}: a computational study

Author affiliations

Abstract

Fischer–Tropsch (FT) synthesis has been a recursive method to form valuable molecules from syngas. Metal surfaces have been extensively studied as FT catalysts; among them, iron presents several phases under reaction conditions, oxides and carbides, as active sites for the FT and reverse water gas shift reaction. We present CO reduction on an iron sulfide phase with spinel structure, Fe3S4, also considering the pathways where C–O dissociates leaving CHx species on the surface, which may feed longer aliphatic chains via the FT process. We analysed the thermodynamic and kinetic availability of each step leading to O and OH species co-adsorbed on the surface as well as the formation of H2O from the hydrogenation of the alcohol group in the molecule. This detailed analysis led to energy profiles on both active sites of the surface, and we conclude that this Fe3S4 surface is highly selective towards the formation of methanol, in full agreement with experimental results. These findings point out that the C–C bond formation on greigite takes place through a hydroxycarbene FT mechanism.

Back to tab navigation

Publication details

The article was received on 24 Oct 2016, accepted on 08 Nov 2016 and first published on 08 Nov 2016


Article type: Paper
DOI: 10.1039/C6FD00224B
Citation: Faraday Discuss., 2017,197, 325-336
  • Open access: Creative Commons BY license
  •   Request permissions

    Selective hydrogenation of CO on Fe3S4{111}: a computational study

    A. Roldan and N. H. de Leeuw, Faraday Discuss., 2017, 197, 325
    DOI: 10.1039/C6FD00224B

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements