First-principles investigation of adsorption of N2O on the anatase TiO2 (101) 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 (101) 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 + N-2 on the neutral and positive TiO2 surfaces have been proposed and their photocatalytic involvement is described. (C) 2012 Elsevier B.V. All rights reserved.