【摘要】 以Ｃｕ－ＺＳＭ－５离子交换分子筛为例，利用Ｈａｒｔｒｅｅ－Ｆｏｃｋ和ＤＦＴ理论，对小分子（ＮＯ，ＣＯ和Ｏ２）在Ｃｕ＋上吸附的空间立体模型进行了优化计算 结果表明，ＣＵ＋与小分子之间形成直线形吸附最为稳定，也存在其他成一定角度的吸附，但是不稳定．计算了吸附过程的势能曲线和温度对吸附的影响，在５００－８００ Ｋ的反应温度下，温度越低吸附越稳定．ＮＯ在 Ｃｕ表面能够形成 Ｃｕ＋（ＮＯ）（ＯＮ）双分子吸附．最后，比较了价态的变化对金属吸附性质的影响．更多还原

【Abstract】 Based on Hartree-Fock and DFT theories, steric models of NO, CO and O2 adsorbed on Cu+ in Cu+ zeolite have been obtained. The results show that the most stable structures are formed in linear adsorption of small molecules on Cu+ which can make steric hindrance least and energy minimum, while the other structures of non-linear adsorption can also exist but are much less stable. Potental energy curve and effect of temperature on the adsorption are also computed. At lower temperature the adsorption is more stable in the reaction tem- perature ranging from 500 to 800 K. Two NO molecules can be stably adsorbed on one Cu+ to form Cu+ (NO) (ON) structure and lead to NO reduction.更多还原