The adsorption and dissociation of N2O on CuO(111) surface: The effect of surface structures

Abstract

The adsorption and dissociation of N2O on the perfect, oxygen-deficient and oxygen-precovered CuO(111) surfaces are investigated with density functional theory (DFT) generalized gradient approximation. By calculating and comparing the adsorption energy, geometric configuration parameters and Mulliken charges at different adsorption sites, the most stable adsorption configurations have been determined. Possible reaction pathways of N2O on different kinds of CuO(111) surfaces are proposed, which include the NN bond cleavage and NO bond cleavage. On the perfect surface, the energy barriers of N2O dissociated into N2, O atom and NO, N atom are 261.65 and 526.24 kJ mol−1, respectively. Compared with the dissociation of N2O on the perfect surface, the reaction energy barriers for N2O dissociation on the oxygen-deficient and pre-covered oxygen surface are obviously reduced. The result implies that the presence of oxygen vacancy and pre-covered oxygen can significantly promote the dissociation of N2O.