A quantum-chemical DFT study of CO dissociation on Fe-promoted stepped Rh surfaces

- Alloying of stepped Rh(211) surface with Fe atoms investigated.
- CO dissociation as crucial step in syngas conversion studied by DFT.
- CO dissociation barrier lowered when Fe replaces Rh atom with CN = 7.
- Electronic structure analyzed by comparing partial density of states.
- Barrier lowered due to increased binding strength of O with the Fe atom in TS.