Defining of optimal model of interaction of hydrogen atom with platinum nanoparticle on graphene surface using quantum-mechanical calculations
Smirnov S. A.1, Spasov D. D.1, Mensharapov R. M.2, Grigoriev S. A.
1,3
1National Research University «Moscow Power Engineering Institute», Moscow, Russia
2National Research Center “Kurchatov Institute”, Moscow, Russia
3North-West University, Potchefstroom, South Africa
Email: GrigoryevSA@mpei.ru
The interaction of the surface of the support (graphene) and the Pt3 nanoclaster to which the hydrogen atom is adsorbed is considered. Two configurations of the initial position of the hydrogen atom have been studied: near the surface of graphene (the angle H-Pt-C is 90o) and at a distance from the surface of graphene (the angle H-Pt-C is 180o). The calculations were carried out using the Gaussian16 software package. For the first time, the geometries were optimized and compared for the two proposed models, the electron density was calculated using an SCF matrix, UV-visible spectra were built, consistent with experimental data. The obtained data confirm that when adsorbing hydrogen on active platinum centers located near the graphene surface, the hydrogen atom is preferably located in close proximity to the graphene surface. Keywords: quantum mechanical calculations, hydrogen adsorption on a platinum electrocatalyst, graphene, structure of coronene, time-dependent density functional theory.
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