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.