Modeling Hydrogen Adsorption on a Gold Nanoparticle Applied on a Graphite Substrate with Various Defects
N. V. Dokhlikova, А. К. Гатин, S. Yu. Sarvadiy, S. A. Ozerin, Е. И. Руденко, M. V. Grishin, Б. Р. Шуб
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.
Topics & Concepts
AdsorptionGraphiteHydrogenMaterials scienceSubstrate (aquarium)GrapheneColloidal goldNanoparticleChemical physicsChemical engineeringNanotechnologyInorganic chemistryPhysical chemistryChemistryMetallurgyOrganic chemistryGeologyEngineeringOceanographyLaser-Ablation Synthesis of NanoparticlesCarbon Nanotubes in CompositesGraphene research and applications