The variation of heat of formation and O-H bond lengths with the adsorption distance have been calculated . The results show that there are two active adsorptionsite on the model zeolite.
通过模拟计算确定了两个低能吸附位点及相应的吸附热，结果与实验值非常接近。
2
And surprisingly, we find that the polyaromtic molecules standing up on the SiO2 surface, the site corresponding to the highest adsorption energy is the same.