Abstract
Various models have been utilized to investigate the Brönsted acidity (BA) of zeolites which affects the acid strength and the catalytic performance of zeolite catalysts. They sometimes yield confusing results in literature. To understand this phenomenon, the zeolite ferrierite as a typical example was investigated in this study by using calculation parameters similar to, if not more accurate than, the previous ones. The tradeoff between the calculation precision and the costs indicates that relaxing all atomic coordinates through lower k-point meshes would be a better choice to study the acidic ferrierite. Our results demonstrated that it would be better to determine the preferred T sites for the Al substitution and the proton siting of zeolites in a statistical view. This study is expected to shed light on the methodology validity in the practical application to solve the acidic zeolites.
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