Catalysis Letters

, Volume 146, Issue 12, pp 2566–2573 | Cite as

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
Article

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

Keywords

Nanocluster catalysts Heterogeneous catalysis Kinetic modeling Computational catalysis 

Notes

Acknowledgments

This work was supported as part of the Inorganometallic Catalyst Design Center, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES), under Award DE-SC0012702. Simulations were performed on the Palmetto Supercomputer Cluster, which is maintained by the Cyberinfrastructure Technology Integration Group at Clemson University. We thank Andrew Samstag, who is an undergraduate research assistant in our group, for his help in setting up the simulations for the porphyrin supported catalysts. We would also like to thank Pere Miró (University of North Florida) for helpful discussions about setting up the QM/QM ONIOM model for the porphyrin supported catalysts.

Supplementary material

10562_2016_1890_MOESM1_ESM.pdf (981 kb)
Supplementary material 1 (PDF 980 KB)

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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  • Steven Pellizzeri
    • 1
  • Isaac A. Jones
    • 1
  • Hieu A. Doan
    • 2
  • Randall Q. Snurr
    • 2
  • Rachel B. Getman
    • 1
  1. 1.Department of Chemical and Biomolecular EngineeringClemson UniversityClemsonUSA
  2. 2.Department of Chemical and Biological EngineeringNorthwestern UniversityEvanstonUSA

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