title: Direct versus hydrogen-assisted CO dissociation on the Fe (100) surface: a DFT study.
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.
authors.affiliation: Schuit Institute of Catalysis, Eindhoven University of Technology, 5600 MB Eindhoven, The Netherlands.
authors.forename: Mohammad Reza
authors.initials: MR
authors.lastname: Elahifard
authors.forename: Manuel Pérez
authors.initials: MP
authors.lastname: Jigato
authors.forename: J W Hans
authors.initials: JW
authors.lastname: Niemantsverdriet
mesh_terms: D002248:Carbon Monoxide / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics
chemical_list: D002248:Carbon Monoxide; D006859:Hydrogen; D007501:Iron