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.