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运用基于广义梯度密度泛函理论的BLYP方法研究了水分子在HZSM-5沸石原子簇不同孔道中的吸附前后的结构。结果表明水分子与HZSM-5沸石原子簇相互作用时,电子由水分子向沸石骨架转移.一个水分子吸附于HZSM-5的直孔道、扭曲孔道和交叉孔道Brǒnsted酸位上时,均形成较稳定的中性络合物的结构,但是在不同沸石孔道的吸附热不一样,大小顺序分别为交叉孔道>直孔道>扭曲孔道.当有两个水分子被吸附时,不同沸石孔道Brǒnsted酸位上中性络合物的结构与离子性络合物的结构均有存在.
The BLYP method based on generalized gradient density functional theory was used to study the structure of water molecules before and after adsorption in different pores of HZSM-5 zeolite clusters. The results show that when water molecules interact with HZSM-5 zeolite clusters, electrons transfer from water molecules to the zeolite framework.A water molecule adsorbed on HZSM-5 straight channels, twisted channels and cross-channels Brǒnsted acid sites, Stable neutral complexes, but the heats of adsorption in different zeolites are different, the order of them is cross channel> straight channel> twisted channel, respectively. When two water molecules are adsorbed, the Brǒnsted acid sites Both the structure of the upper neutral complex and the structure of the ionic complex are present.