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采用量子化学ASED-MO(含原子对排斥的EHMO法)为基础的结构自动优化EHTOPT法研究了硅胶负载型硫酸锆表面相的结构特征.在对硅胶表面结构单元和四水硫酸锆单体空间模型结构参数进行优化的基础上,依据四水硫酸锆与硅胶载体表面的成键状态、电荷布居及能量变化,从理论上分析了四水硫酸锆与载体表面之间静电和脱水的相互作用的合理模型及硅胶负载型硫酸锆的结构稳定性,阐明了硫酸锆在载体表面的分散趋向于单分散的特征.
The structural characteristics of the surface phase of silica gel supported zirconium sulfate were investigated by using the EHTOPT method based on the quantum chemistry ASED-MO (EHMO method with atom-pair exclusion) .At the same time, Based on the optimization of structural parameters of the model and the bond formation, charge population and energy change on the surface of zirconium tetraoxide and silica gel, the interaction between electrostatic and dehydration of zirconium tetra sulfate and the surface of support was theoretically analyzed The reasonable model and the structural stability of silica supported zirconium sulfate illustrate that the dispersion of zirconium sulfate on the support surface tends to be monodispersed.