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Modeling Hydrogen Adsorption on a Gold Nanoparticle Applied on a Graphite Substrate with Various Defects

  • CHEMICAL PHYSICS OF NANOMATERIALS
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Abstract

Using the method of quantum-chemical modeling of a system of gold nanoparticles on a graphite substrate with various defects, a decrease in the density of states of gold atoms during the adsorption of hydrogen near the interface is shown. Substrate defects, such as vacancies and cutoffs of the graphene plane, contribute to a decrease in the density of states during the adsorption of hydrogen atoms.

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Funding

The study was carried out as part of a state assignment (registration number AAAA-A20-120013190076-0).

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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. Sarvadiy, S. A. Ozerin, 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. Sarvadiy
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  4. S. A. Ozerin
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  5. E. I. Rudenko
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  6. M. V. Grishin
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  7. B. R. Shub
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Correspondence to N. V. Dokhlikova.

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Dokhlikova, N.V., Gatin, A.K., Sarvadiy, S.Y. et al. Modeling Hydrogen Adsorption on a Gold Nanoparticle Applied on a Graphite Substrate with Various Defects. Russ. J. Phys. Chem. B 15, 732–739 (2021). https://doi.org/10.1134/S1990793121040023

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  • DOI: https://doi.org/10.1134/S1990793121040023

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