A density functional theory study on the adsorption and dissociation of N2O on Cu2O(111) surface

• DOI: 10.1016/j.apsusc.2007.03.042
• Publication Date: 2007-03-28T07:17:59Z
• Authors: Bao-Zhen Sun; Wen-Kai Chen; Xia Wang; Chun-Hai Lu
• Keywords: 02 engineering and technology; 0210 nano-technology; 7. Clean energy

Abstract Density functional theory has been employed to investigate the adsorption and the dissociation of an N 2 O at different sites on perfect and defective Cu 2 O(1 1 1) surfaces. The calculations are performed on periodic systems using slab model. The Lewis acid site, Cu CUS , and Lewis base site, O SUF are considered for adsorption. Adsorption energies and the energies of the dissociation reaction N 2 O → N 2 + O(s) at different sites are calculated. The calculations show that adsorption of N 2 O is more favorable on Cu CUS adsorption site energetically. Cu CUS site exhibits a very high activity. The Cu CUS –N 2 O reaction is exothermic with a reaction energy of 77.45 kJ mol −1 and an activation energy of 88.82 kJ mol −1 , whereas the O SUF –N 2 O reaction is endothermic with a reaction energy of 205.21 kJ mol −1 and an activation energy of 256.19 kJ mol −1 . The calculations for defective surface indicate that O vacancy cannot obviously improve the catalytic activity of Cu 2 O.