DFT Study of the Lewis Acidities and Relative Hydrothermal Stabilities of BEC and BEA Zeolites Substituted with Ti, Sn, and Ge
作者： Brian D. Montejo-Valencia , María C. Curet-Arana
DOI: 10.1021/JP512269S
关键词:
摘要: Metal-substituted beta-zeolites have proven to be effective catalysts for various important reactions involving the transformation of biomass-derived molecules. In this study, a combination quantum mechanical calculations and integrated mechanics–molecular mechanics along with polarizable continuum model were used determine preferred substitution site Sn, Ti, Ge metals in zeolite beta (BEA) polymorphism C (BEC), as well Lewis acidity hydrothermal stability metal-substituted zeolites. Our results demonstrate (1) most favorable Ge, Sn BEC is T1 site; (2) Ti-BEC has similar that Sn-BEA; (3) hydrolysis Ge-BEC energetically when Ge/Si ratio 1/13; (4) Ti-substituted zeolites show highest studied.
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