PS-HONDO Calculation of CO and NO Adsorption on Surface of Copper Oxides

The characteristics of CO and NO adsorption was calculated by PS-HONDO method. The results of calculation indicted that adsorbed CO was connected with Cu⁺ by C atom, and with Cu²⁺ probably by O atom; adsorbed NO was connected with Cu²⁺ and Cu⁺ by N atom. The order of depth of potential well was Cu⁺-CO ＞ Cu²⁺-NO ＞ Cu²⁺-OC ＞ Cu⁺-NO. When CO （or NO） adsorbed on Cu⁺, the electron donated from the substrate to CO （or NO）; but when CO and NO adsorbed on Cu²⁺, the electron transferred from CO （or NO） to substrate. The calculation results coincided with experimental observation. It was explained reasonably that when CO and NO coexisted in system, CO was selectively adsorbed on Cu⁺ sites, and NO was selectively adsorbed on Cu²⁺.