关键词: 硅胶, 硫酸锆, 相结构, ASEO-MO法

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.

Key words: SILICA GEL, ZIRCONIUM SULFATE, PHASE STRUCTURE