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Related Experiment Videos

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

Xue-Qing Gong1, R Raval, P Hu

  • 1School of Chemistry, The Queen's University of Belfast, Belfast, BT9 5AG, United Kingdom.

The Journal of Chemical Physics
|January 11, 2005
PubMed
Summary

The final step in methane formation during Fischer-Tropsch synthesis, CH3 hydrogenation, is the most challenging reaction. Hydrogenation of C to CH4 on cobalt surfaces is generally not structure-sensitive.

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Area of Science:

  • Catalysis
  • Surface Science
  • Computational Chemistry

Background:

  • Fischer-Tropsch synthesis is a crucial industrial process for converting syngas into hydrocarbons.
  • Hydrogenation is a key elementary step within the Fischer-Tropsch reaction network.

Purpose of the Study:

  • To investigate the elementary steps of hydrogenation from carbon (C) to methane (CH4) on cobalt surfaces.
  • To compare hydrogenation pathways on flat and stepped Co(0001) surfaces using theoretical calculations.

Main Methods:

  • Density Functional Theory (DFT) calculations were employed to study reaction mechanisms.
  • Analysis of elementary reaction barriers and intermediate species stability was performed.

Main Results:

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  • CH3 hydrogenation (CH3+H → CH4) exhibits the highest activation barrier (~1.0 eV) on both flat and stepped surfaces.
  • Other elementary hydrogenation steps have barriers below 0.9 eV.
  • CH2 is identified as the least stable intermediate among CHx (x=1-3) species.

    • Conclusions:

    • The hydrogenation of CHx species in Fischer-Tropsch synthesis on cobalt is largely insensitive to surface structure.
    • Surface restructuring has minimal impact on the hydrogenation process.
    • The rate-determining step for methane formation is the hydrogenation of CH3.