Fischer Tropsch elementary steps on Fe(100)

D. Curulla Ferre, J.W. Niemantsverdriet

    Research output: Chapter in Book/Report/Conference proceedingConference contributionAcademic


    Fischer Tropsch is studied using density functional calculations and microkinetic modeling. Elementary steps on Fe(100) are presented in the paper. Particular interest will be focus on the influence of additives (S and K) on CO dissociation and on the hydrogenation of surface C to methane (on clean and S-modified surface). Calculations show that the activation energy of CO dissociation on Fe(100) increases along the series K-modified <clean <S-modified. However, changes on the activation energy are not significantly important. The observation that K-modified Fe(100) can dissociate more CO than the clean surface is explained after studying the interactions of surface oxygen and potassium. Methane formation is also investigated on clean and S-precovered Fe(100). DFT calculations show that methanation energy profile is not significantly influenced by sulfur. However, kinetic modeling shows that there is indeed a considerable influence on the rate of methanation. Furthermore, DFT calculations as well as kinetic modeling suggest that neither CH2 nor CH3 are important in the methanation mechanism and it may be likely that they do not participate in the Fischer Tropsch mechanism(s) on iron catalysts, against the hypothesis established in the alkyl or alkenyl mechanisms.
    Original languageEnglish
    Title of host publicationProceedings of the 234th ACS National Meeting, 19-23 August 2007, Boston, MA, United States
    Place of PublicationWashington, D. C
    PublisherAmerican Chemical Society
    Publication statusPublished - 2007
    Event234th ACS National Meeting - Boston, United States
    Duration: 19 Aug 200723 Aug 2007


    Conference234th ACS National Meeting
    Country/TerritoryUnited States


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