摘要
采用ＳＣＣ－ＤＶ－Ｘａ嵌入簇模型方法，研究了ＣＯ／ＮｉＯ（１００）吸附体系。比较表面电场作用与轨道作用对ＣＯ性质的影响，并考虑到ＢＳＳＥ校正，对ＣＯ在ＮｉＯ（ｌ００）面上的吸附行为有了较深入的认识。计算结果表明：ＣＯ以Ｃ端垂直吸附于表面阳离子吸附位；ＣＯ与表面的作用主要为静电作用，表面电场作用是使得吸附态ＣＯ的ＩＲ峰蓝移的主因。
The chemisorption of CO on NiO( l 00)has been investigated by means ofSCC-DV-Xa embedded cluster motiel calculations.Counterooise method has been introducedto eliminate the BSSE.After a comnarison betxveen the electrostatic effects and the orbitaleffects,a more detailed understanding of the CO/NiO( 1 00)chemisorption mechanism isobtained.The calculation results demonstrate tl1at:1)the adsorption geometry of C atom atop acation site perpendicularly is most preferabie;2)the interaction between CO and NiO(100 )surface is mainly electrostatic,which accounts for the adsorption-induced blueshift of C-Ostretching frequency.
出处
《厦门大学学报（自然科学版）》
CAS
CSCD
北大核心
1995年第6期952-959,共8页
Journal of Xiamen University：Natural Science
基金
国家自然科学基金及国家教委博士点资助项目
