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本文在一个简化的沸石表面原子簇模型上,采用CNDO/2方法研究了苯在沸石表面上六种吸附模型的电子结构。结果表明:沸石表面上的Brnsted酸中心是催化的活性中心;离域π络合物吸附态应属亍早期吸附态;在定域σ络合物吸附态中,吸附分子被活化;同时还探讨了吸附态之间的转变。
In this paper, a simplified zeolite surface cluster model was used to study the electronic structure of six adsorption models of benzene on the surface of zeolite by the CNDO / 2 method. The results show that the Brnsted acid sites on the zeolite surface are the catalytic active centers. The delocalized π-complex adsorption states belong to the early adsorption states. In the localized σ complex adsorption states, the adsorption molecules are activated. The change between adsorption states.