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Simulation of CO Oxidation in the Presence of Cyclic Gold Thiolate Complexes: The Effect of a Ligand

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Abstract

The interaction of CO and O2 and the subsequent oxidation of CO in the presence of cyclic thiolate and dithiolate complexes of Au(I), which represent the model fragments of thiolate-protected gold clusters, were studied using the density functional theory (PBE). On the basis of the calculated values, it was shown that O2 and CO were weakly bound to a cyclic thiolate complex of Au(I). In the presence of a dithiolate complex, the activation of O2 and CO and the subsequent oxidation of CO occurred with low activation energies. The results obtained demonstrate the important role of ligands in the catalytic process.

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ACKNOWLEDGMENTS

This work was performed using the equipment of the Center for Collective Use of High-Performance Computing Resources at the Moscow State University.

Funding

This work was supported by the Russian Foundation for Basic Research (grant no. 17-03-00962).

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Authors and Affiliations

  1. Moscow State University, 119991, Moscow, Russia

    N. A. Nikitina, D. A. Pichugina & N. E. Kuz’menko

Authors
  1. N. A. Nikitina
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  2. D. A. Pichugina
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  3. N. E. Kuz’menko
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Corresponding author

Correspondence to N. A. Nikitina.

Additional information

Translated by Valentin Makhlyarchuk

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Nikitina, N.A., Pichugina, D.A. & Kuz’menko, N.E. Simulation of CO Oxidation in the Presence of Cyclic Gold Thiolate Complexes: The Effect of a Ligand. Kinet Catal 60, 606–611 (2019). https://doi.org/10.1134/S0023158419050033

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  • DOI: https://doi.org/10.1134/S0023158419050033

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