All calculations were performed with 8T cluster model (H_3SiO)_3Si-O(H)-T(OSiH_3)_3, where T = Si or Al, and at BLYP/DNP or B_3LYP/6-31G** levels.

• 所有计算都基于分子筛的8T簇模型(H_3SiO)_3Si-O(H)-T(OSiH_3)_3(T=Si, Al),采用BLYP/DNP 或B3LYP/6-31G**的方法。