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

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 graph...

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Bibliographic Details
Published in:Russian journal of physical chemistry. B 2021-07, Vol.15 (4), p.732-739
Main Authors: Dokhlikova, N. V., Gatin, A. K., Sarvadiy, S. Yu, Ozerin, S. A., Rudenko, E. I., Grishin, M. V., Shub, B. R.
Format: Article
Language:English
Subjects:
Adsorption
Chemical Physics of Nanomaterials
Chemistry
Chemistry and Materials Science
Defects
Density of states
Gold
Graphene
Graphite
Hydrogen atoms
Modelling
Nanoparticles
Physical Chemistry
Quantum chemistry
Substrates
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Summary: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.
ISSN:1990-7931
1990-7923
DOI:10.1134/S1990793121040023