TI SUBSTITUTION IN MFI TYPE ZEOLITES - A QUANTUM-MECHANICAL STUDY

被引：0

作者：

MILLINI, R ^{[1
]}

PEREGO, G ^{[1
]}

SEITI, K ^{[1
]}

机构：

[1] BIOSYM TECHNOL INC, SARL, ORSAY, FRANCE

来源：

ZEOLITES AND RELATED MICROPOROUS MATERIALS: STATE OF THE ART 1994 | 1994年 / 84卷

关键词：

D O I：

暂无

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Ab initio quantum mechanical calculations were performed to study isomorphous substitution of Ti for Si in orthorhombic MFI type zeolite. A minimum energy was found for pentameric Ti(OSiO3H3)(4) clusters, having the same geometry determined in MFI framework by crystal structure analysis, corresponding to a Ti-O bond length of 1.80 Angstrom. The latter value is in good agreement with the experimental value derived by both XRD and EXAFS analysis. No clear evidence in favour of preferential crystal sites for Ti substitution was achieved.

引用

页码：2123 / 2129

页数：7

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