High activity of amine-doped H-ZSM-5 zeolite in ethene protonation: Revealed by embedding calculations

被引：20

作者：

Zheng, Anmin

Wang, Lin

Chen, Lei

Yue, Yong

Ye, Chaohui

Lu, Xin

Deng, Feng ^{[1
]}

机构：

[1] Chinese Acad Sci, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Inst Phys & Math, Wuhan 430071, Peoples R China

[2] Xiamen Univ, State Key Lab Phys Chem Solid Surface, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China

[3] Xiamen Univ, Ctr Theoret Chem, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China

来源：

CHEMPHYSCHEM | 2007年 / 8卷 / 02期

关键词：

density functional calculations; mesoporous materials; reaction mechanisms; transition states; zeolites;

D O I：

10.1002/cphc.200600576

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：

Advantageous doping: Theoretical calculations reveal that the amine-doped H-ZSM-5 zeolite is intrinsically more activated than the full oxygen H-ZSM-5 zeolite for the ethene protonation reaction, which is evidenced by the considerable decrease of activation barrier and the remarkable acceleration of reaction rate for the acid-base bifunctional reaction. (Chemical Equation Presented) © 2007 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：231 / 234

页数：4

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