Local geometry of AlO4− and SiO4 tetrahedra in the silicone rich chabazite. A combined high resolution NMR and QM/MM study
作者： Stepan Sklenak , Jiří Dědeček , Chengbin Li , Fei Gao , Bavornpon Jansang
DOI: 10.1016/S0167-2991(08)80300-X
关键词: Chemical shift 、 QM/MM 、 Geometry 、 Tetrahedron 、 Molecular sieve 、 Chemistry 、 Silicon 、 Chabazite 、 Zeolite 、 Silanol
摘要: Abstract Local geometry of AlO4 and SiO4 tetrahedra in silicon rich (Si/Al 38) chabazite was investigated using 27Al 3Q 29Si MAS NMR spectroscopy QM-Pot calculations. We further studied the effects (1) Al as nearest neighbor (2) silanol “nest” on local well chemical shift. Silanol “nests” are a model defect (vacant T site after dealumination) zeolite framework.
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