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用EHMO方法,对硅胶及其渗入氧化铝改性的无定形硅铝催化剂的表面酸进行了模拟计算,研究了取代不同数目、不同位置的Al模拟催化剂上L酸强度变化及L酸转变为B酸的机理。计算表明氧化铝在催化剂中含量对L酸强度的影响很小。阐述了B酶活性的本质。计算结果同L酸量测定及光电子能谱的实验结果符合。
The EHMO method was used to simulate the surface acidity of silica gel and alumina-modified amorphous silica-alumina catalysts. The effect of L acid change and L acid change on the Al analog catalysts with different numbers and positions was studied. Acid mechanism. Calculations show that the content of alumina in the catalyst has little effect on the L acid strength. The nature of B enzyme activity is explained. The calculated results agree well with the experimental results of L acid amount and photoelectron spectroscopy.