Using Gas-Phase Clusters to Screen Porphyrin-Supported Nanocluster Catalysts for Ethane Oxidation to Ethanol

被引:11
|
作者
Pellizzeri, Steven [1 ]
Jones, Isaac A. [1 ]
Doan, Hieu A. [2 ]
Snurr, Randall Q. [2 ]
Getman, Rachel B. [1 ]
机构
[1] Clemson Univ, Dept Chem & Biomol Engn, Clemson, SC 29634 USA
[2] Northwestern Univ, Dept Chem & Biol Engn, Evanston, IL 60208 USA
关键词
Nanocluster catalysts; Heterogeneous catalysis; Kinetic modeling; Computational catalysis; ATOMIC LAYER DEPOSITION; HETEROGENEOUS CATALYSIS; SCALING RELATIONSHIPS; ELECTRONIC-STRUCTURE; SITE; METHANE; STABILITY; TEMPERATURE; CONVERSION; HYDROGEN;
D O I
10.1007/s10562-016-1890-7
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
We demonstrate the use of gas phase metal hydroxide clusters to identify descriptors and generate scaling relationships for predicting catalytic performances of porphyrin-supported metal hydroxide catalysts. Using the gas phase clusters for these purposes takes just 5 % of the time that would have been required if the porphyrin-supported models had been used. [GRAPHICS] .
引用
收藏
页码:2566 / 2573
页数:8
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