沸石质子酸的量化计算

Quantum—Chemical Studies on the Bronsted Acid of Zeolites

本文介绍了量子化学计算在探讨沸石酸性方面的应用。通过不同模型上量化计算结果,了解沸石质子酸中心的结构,性质和酸强度,讨论如何寻找合适的质子酸性量度,并将其与实验结果进行关联。

The application of quantum—chemical studies on the Bronsted acid of zeolites isreviewed.The structure properties and strength of the B acid site of zeolites can be under-stood by the results of the quantum—chemical calcu lation on the different models.Also,thesuitable measure of B acidity and its correlation with the ex perimental results are discussed.