摘要
应用密度泛函理论(DFT)研究3种金属簇(Ag)n、(Rh)n、(Mo)n(0<n≤5)在ZSM-5分子筛孔道上的吸附结构及能量变化。计算结果表明,自由生长时,3种金属簇(n相同)的形貌基本相同,金属簇的键长随着原子个数的增加而增大,结合能顺序依次为:(Ag)n>(Rh)n>(Mo)n;吸附后,3种金属簇(n相同)的形貌基本相同,金属簇的键长明显减小,吸附能顺序依次为:(Ag)n>(Rh)n>(Mo)n,生长能顺序依次为:(Ag)n>(Rh)n>(Mo)n,(Mo)n金属簇在ZSM-5分子筛上最容易生长。
The paper summarizes the growth of metal atoms on the ZSM-5 zeolite including（Ag）n、（Rh）n、（Mo）n（0〈n≤5）.Calculations show that the morphology of three kinds of metal cluster is basic same and the bond distances increased with the increase of the atomic number increases when the atoms grow on the ZSM-5 zeolite freedom.The binding energies of metal cluster is in the order（Ag）〉n（Rh）n〉（Mo）n.After the adsorption,the morphology of three kinds of metal cluster is also basic same and the bond distances of metal clusters decreased greatly.The adsorption energies of metal cluster is in the order（Ag）n〉（Rh）n〉（Mo）nand the growth energies of metal cluster is in the order（Ag）n〉（Rh）n〉（Mo）n.We also could infer that（Mo）non the ZSM-5 zeolite was the most easy to grow.
出处
《山西化工》
2015年第3期1-5,18,共6页
Shanxi Chemical Industry
基金
国家自然科学基金(21406154
21306125)
山西省自然科学基金(2013021007-5)
太原理工大学青年基金(2012L041
2013T092)
