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.

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► Adsorption of N2O on neutral and negative surfaces of anatase TiO2 (1 0 1).
► Adsorption of N2O on neutral and positive surfaces of CO pre-adsorbed TiO2.
► Adsorption energies of N2O on TiO2 and on CO pre-adsorbed TiO2 surfaces are reported.
► Photocatalytic mechanisms for CO + N2O to CO2 + N2 on TiO2 surfaces were proposed.
► The CO to CO2 oxidation following the Mar–van Krevelen mechanism was suggested.