CHx hydrogenation on Co(0001): A density functional theory study

X.Q. Gong, R. Raval, Peijun Hu

Research output: Contribution to journalArticlepeer-review

86 Citations (Scopus)

Abstract

Hydrogenation is an important process in the Fischer-Tropsch synthesis. In this work, all the elementary steps of the hydrogenation from C to CH4 are studied on both flat and stepped Co(0001) using density functional theory (DFT). We found that (i) CH3 hydrogenation (CH3+H-->CH4) is the most difficult one among all the elementary reactions on both surfaces, possessing barriers of around 1.0 eV; (ii) the other elementary reactions have the barriers below 0.9 eV on the flat and stepped surfaces; (iii) CH2 is the least stable species among all the CHx(x=1-3) species on both surfaces; and (iv) surface restructuring may have little effect on the CHx(x=0-3) hydrogenation. The barriers of each elementary step on both flat and stepped surfaces are similar and energy profiles are also similar. The reason as to why CHx hydrogenation is not structure-sensitive is also discussed. (C) 2005 American Institute of Physics.
Original languageEnglish
Article number024711
Pages (from-to)024711-1-024711-6
Number of pages6
JournalJournal of Chemical Physics
Volume122 (2)
Issue number2
DOIs
Publication statusPublished - Dec 2005

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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