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The Adsorption of Hydrogen on AunNim and AunCum Clusters (n + m = 13): Quantum-Chemical Simulation

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

The adsorption of hydrogen on bimetallic gold–nickel and gold–copper nanoparticles is simulated quantum chemically. We find that the changes in the adsorption properties of the bimetallic nanosystem are due to the change in distances between atoms and the redistribution of the electron density in the cluster. This leads to an increase in the bond energy of the hydrogen atom near the Ni/Cu atoms; and a decrease, near the Au atoms of the bimetal cluster.

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ACKNOWLEDGMENTS

All the calculations were performed on the computing resources of the Interdepartmental Supercomputer Center of the Russian Academy of Sciences.

Funding

This study was performed as part of state assignment no. 0082-2014-0011 (AAAA-A17-117111600093-8) “Nanochemistry” and was financially supported by the Russian Foundation for Basic Research (grant nos. 17-03-00275 and 18-03-00060).

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Authors and Affiliations

  1. Semenov Federal Research Center for Chemical Physics, Russian Academy of Sciences, Moscow, Russia

    N. V. Dokhlikova, A. K. Gatin, S. Yu. Sarvadii, E. I. Rudenko, M. V. Grishin & B. R. Shub

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  1. N. V. Dokhlikova
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  2. A. K. Gatin
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  3. S. Yu. Sarvadii
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  4. E. I. Rudenko
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  5. M. V. Grishin
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  6. B. R. Shub
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Corresponding author

Correspondence to N. V. Dokhlikova.

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Translated by A. Tulyabaev

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Dokhlikova, N.V., Gatin, A.K., Sarvadii, S.Y. et al. The Adsorption of Hydrogen on AunNim and AunCum Clusters (n + m = 13): Quantum-Chemical Simulation. Russ. J. Phys. Chem. B 14, 733–741 (2020). https://doi.org/10.1134/S1990793120050036

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  • DOI: https://doi.org/10.1134/S1990793120050036

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