First principles investigation of the conversion of N2O and CO to N2 and CO2 on a modified N + Fe/TiO2 (101) surface

Abstract

First principles density functional theory calculations were carried out to investigate the adsorption and reaction of N₂O and CO on the modified N + Fe/TiO₂ (101) surface (M-S(101)) of anatase. The adsorption energies of N₂O on M-S(101) and CO/M-S(101) were obtained. The mechanisms of the conversion of CO and N₂O to CO₂ and N₂ were proposed and the photocatalytic involvement was described. The calculations indicated that the process described here happened only on doped Fe atoms and the possibility of a photocatalytic cycle was discussed assuming electron scavenging by the codoping of Fe and N atoms.