LOCALIZATION OF NAPHTHALENES IN ZEOLITE HZSM-5 BY X-RAY-POWDER DIFFRACTION AND MOLECULAR MECHANICS CALCULATION

被引：28

作者：

KLEIN, H

FUESS, H

ERNST, S

WEITKAMP, J

机构：

[1] TH DARMSTADT, FACHBEREICH MAT WISSENSCH, D-64287 DARMSTADT, GERMANY

[2] UNIV STUTTGART, INST CHEM TECHNOL 1, D-70550 STUTTGART, GERMANY

来源：

MICROPOROUS MATERIALS | 1994年 / 3卷 / 03期

关键词：

HZSM-5; RIETVELD REFINEMENT; GUEST MOLECULE LOCALIZATION; MOLECULAR MECHANICS CALCULATION; NAPHTHALENE METHYLATION IN HZSM-5;

D O I：

10.1016/0927-6513(94)00037-9

中图分类号：

O69 [应用化学];

学科分类号：

081704 ;

摘要：

The location of naphthalene and 2-methylnaphthalene in zeolite HZSM-5 was determined by a combination of theory and X-ray diffraction studies. X-Ray powder diffraction at 130 K and subsequent Rietveld refinement yielded the positions of naphthalene and 2-methylnaphthalene in the straight channel at the channel intersections with static disorder. The bulkier 1-methylnaphthalene does not penetrate into the channel system. These results confirm the mechanism of the beta-selective methylation of naphthalene and 1-methylnaphthalene on the interior surface of the catalyst. Molecular mechanics calculations of the host-guest interaction supported and confirmed the results of the Rietveld refinement.

引用

页码：291 / 304

页数：14

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