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
收藏
页码：8739 / 8743
页数：5
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