硅胶负载型硫酸锆表面相结构的理论研究

Theoretical Study of the Surface Structure of Silica-supported Zirconium Sulfate

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.

A theoretical study of the surface structure of silica-supported zirconium sulfate tetrahydrate with high catalytic activity for synthesis of 2-ethoxyethyl acetate has been investigated using the ASED-MO method (including atomic repellent energy) . The structure models of zirconium sulfate tetrahydrate and silica have been built. The binding morphology, charge distribution and energy change were also studied. It is deduced that the strong interactions between the active composition and support through hydrogen binding and dehydrate mode promise that zirconium sulfate tetrahydrate can disperse uniformly on the surface of support.