Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C-H Bond Activation

被引：49

作者：

Pahls, Dale R. ^{[1
,2
]}

Ortuno, Manuel A. ^{[1
,2
]}

Winegar, Peter H. ^{[1
,2
,3
]}

Cramer, Christopher J. ^{[1
,2
]}

Gagliardi, Laura ^{[1
,2
]}

机构：

[1] Univ Minnesota, Chem Theory Ctr, Dept Chem, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Inst Supercomp, Minneapolis, MN 55455 USA

[3] Michigan Tech Univ, Dept Chem, Houghton, MI 49331 USA

来源：

INORGANIC CHEMISTRY | 2017年 / 56卷 / 15期

关键词：

METAL-ORGANIC FRAMEWORK; ATOMIC-LAYER-DEPOSITION; NATURAL-GAS; OXIDATION; SITE; COPPER; CONVERSION; CATALYSTS; OXYGEN; REACTIVITY;

D O I：

10.1021/acs.inorgchem.7b01334

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Zr-based metal-organic frameworks (MOFs) are promising supports for copper-based catalysts able to activate methane. Homo- and heterobimetal-functionalized NU-1000 MOF nodes were selected to computationally screen the effect of ancillary metals for C-H bond activation, allowing us to correlate activation free energies with chemical descriptors.

引用

页码：8739 / 8743

页数：5

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