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Mohammad Reza Elahifard, Dr. Manuel Pérez Jigato and Prof. Dr. J. W. (Hans) Niemantsverdriet Direct versus Hydrogen-Assisted CO Dissociation on the Fe (100) Surface: a DFT Study ChemPhysChem 13

Version of Record online: 6 DEC 2011 | DOI: 10.1002/cphc.201100759

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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.

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