A DFT study on direct benzene hydroxylation catalyzed by framework Fe and Al sites in zeolites

被引：7

作者：

Yang, Gang ^{[1
,2
,3
]}

Zhou, Lijun ^{[1
,2
]}

机构：

[1] Southwest Univ, Coll Resources & Environm, Chongqing 400715, Peoples R China

[2] Southwest Univ, Chongqing Key Lab Soil Multiscale Interfacial Pro, Chongqing 400715, Peoples R China

[3] Northeast Forestry Univ, Minist Educ, Engn Res Ctr Forest Biopreparat, Harbin 150040, Peoples R China

来源：

CATALYSIS SCIENCE & TECHNOLOGY | 2014年 / 4卷 / 08期

关键词：

DENSITY-FUNCTIONAL THEORY; SELECTIVE OXIDATION; ANION-RADICALS; NITROUS-OXIDE; LEWIS ACIDITY; ACTIVE-SITES; PHENOL; FEZSM-5; FE-ZSM-5; N2O;

D O I：

10.1039/c4cy00369a

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：

Three-coordinated framework Fe sites in zeolites were theoretically demonstrated to show Lewis acidity and superior catalytic activity for the titled reaction compared with extra-framework Fe sites that were generally considered as the active species, while the corresponding Al sites are not reactive. This catalytic distinctness is ascribed to their divergent α-oxygen structures. © 2014 the Partner Organisations.

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页码：2490 / 2493

页数：4

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