摘要
利用B3LYP方法6-311G(d)基组和LANL2DZ基组,通过计算和构型优化后,计算优化出了金属原子簇与CO之间的键:金属原子-碳键,CO分子中的键:C-O键,金属原子簇与CO形成的簇合物的最低能量、振动频率和吸附能并进行了系统的研究。最后得出结论,Ni对CO发生化学反应的吸附作用最好,Cu对CO发生化学反应的吸附作用较差。
We use the B3LYP method with 6-311G(d),LANL2DZ basis sets. The calculation and geometrical optimizations performed,we calculate and optimize the bond of the metal atom with the C atom,the bond of the C atom with the O atom,and the lowest energy、vibration frequency、adsorption energy of the molecule that the clusters of metal atom bond with the CO molecule by the data we have get. In conclusion,we consider that the clusters of metal Ni has the best adsorption on chemistry reaction of the CO and the clusters of metal Cu has the lowest adsorption on chemistry reaction of the CO.
出处
《潍坊高等职业教育》
2008年第4期55-57,共3页
Weifang Higher Vocational Education
关键词
密度泛函
金属团簇
吸附
CO
Density Functional Theory
metal clusters
adsorption
CO
