CO和NO在铜氧化物表面上吸附赝势从头算  

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

作　　者：田扬超[1] 段玉华[1] 李俊清[1] 伏义路[1] 

机构地区：[1]中国科学技术大学近代化学系,合肥230026

出　　处：《Chinese Journal of Chemical Physics》1994年第3期248-253,共6页化学物理学报（英文）

基　　金：国家自然科学基金资助课题

摘　　要：采用赝势从头算方法(PS-HONDO) 分别计算了CO和NO以C(或N) 和O端吸附在Cu^(2+)和Cu^+上的基态势能曲线,其计算结果表明NO是以N端吸附在Cu^(2+)或Cu^+上,CO以C端吸附在Cu^+,可能以O端吸附在Cu^(2+)上.CO(或NO)吸附在Cu^(2+)或Cu^+上时,吸附势阱深度的顺序为:Cu^+-CO>Cu^(2+)-NO>Cu^(2+)-OC>Cu^+-NO.CO(或NO)在Cu^+上吸附时,电子由衬底向CO(或NO)反馈,CO(或NO)吸附在Cu^(2+)时.电子由CO(或NO)向Cu^(2+)传递.这些计算结果与实验结果十分吻合.合理解释了CO(或NO)在Cu^(2+)和Cu^+上的吸附强度的差别以及当CO和NO共存时,CO选择吸附在Cu^+上,NO选择吸附在Cu^(2+)上的实险事实.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+.

关 键 词：一氧化碳 一氧化氮 铜氧化物 吸附 

分 类 号：O613.71[理学—无机化学]