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

Steven Pellizzeri, Isaac A. Jones, Hieu A. Doan, Randall Q. Snurr, Rachel B. Getman*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Abstract: 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. Graphical Abstract: [Figure not available: see fulltext.]

Original languageEnglish (US)
Pages (from-to)2566-2573
Number of pages8
JournalCatalysis Letters
Volume146
Issue number12
DOIs
StatePublished - Dec 1 2016

Keywords

  • Computational catalysis
  • Heterogeneous catalysis
  • Kinetic modeling
  • Nanocluster catalysts

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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