Synergetic effect dependence on activated oxygen in the interface of NiO-modified Pt nanoparticles for the CO oxidation from first-principles.

CO oxidation on NiO-modified Pt nanoparticles (NPs) was investigated by first-principles calculations and microkinetic methods. The binding energies of O and CO on NiO/Pt suggest that CO adsorption is dominant and the CO oxidation mainly follows the Mars-van Krevelen (M-vK) mechanism. It was found that the interfacial O of NiO/Pt played a key role in the combination of adsorbed CO to O, as well as the O dissociation.