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Keywords:

  • CO dissociation;
  • density functional calculations;
  • Fischer–Tropsch mechanism;
  • iron;
  • surface chemistry
Thumbnail image of graphical abstract

CO dissociation: Three most probable pathways to CO dissociation on the Fe (100) surface exist (see picture): a) direct, CO[RIGHTWARDS ARROW]C+O (—) and H-assisted b) H+CO[LEFT RIGHT ARROW]HCO[RIGHTWARDS ARROW]CH + O (—) or c) CO+H[LEFT RIGHT ARROW]COH[RIGHTWARDS ARROW]C+OH (—). Under high hydrogen pressure conditions and highly occupied surfaces the formation of HCO and subsequent dissociation to CH+O may at best compete with direct dissociation.