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Direct versus Hydrogen‐Assisted CO Dissociation on the Fe (100) Surface: a DFT Study |
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| Authors: | Elahifard Mohammad Reza Jigato Manuel Pérez Niemantsverdriet J W Hans |
| Institution: | Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands. |
| Abstract: | CO dissociation: Three most probable pathways to CO dissociation on the Fe?(100) surface exist: a) direct, CO→C+O (-) and H-assisted b) H+CO?HCO→CH+O (-) or c) CO+H?COH→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. |
| Keywords: | CO dissociation density functional calculations Fischer–Tropsch mechanism iron surface chemistry |
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