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

被引：6
|
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.
引用
收藏
页码：2490 / 2493
页数：4
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