First-principles investigation of adsorption of N2O on the anatase TiO2 (1 0 1) and the CO pre-adsorbed TiO2 surfaces

First-principles spin-polarized density functional theory computations in generalized gradient approximation to investigate the adsorption of N2O on the neutral and negative surfaces of the anatase TiO2 (1 0 1) and on the neutral and positive surfaces of CO pre-adsorbed TiO2 were carried out. The adsorption energies for N2O adsorbed on the TiO2 and the CO pre-adsorbed surfaces were obtained. Mechanisms for redox reaction of CO + N2O conversion to CO2 + N2 on the neutral and positive TiO2 surfaces have been proposed and their photocatalytic involvement is described.