Modelling Hydrogen Adsorption on a Copper Nanoparticle Deposited 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
The quantum-chemical modeling of copper nanoparticles on graphite substrates with various defects shows a stronger decrease in the density of the states of copper atoms during hydrogen adsorption near the interface compared to similar adsorption far from it. It is also found that, in general, the effect of the substrate on the atomic and electronic structures of the copper nanoscale system is less pronounced than that of the gold nanoscale system.
Topics & Concepts
CopperGraphiteAdsorptionMaterials scienceHydrogenNanoparticleSubstrate (aquarium)Nanoscopic scaleNanotechnologyChemical engineeringChemical physicsMetallurgyChemistryPhysical chemistryOrganic chemistryGeologyOceanographyEngineeringHydrogen Storage and Materialsnanoparticles nucleation surface interactionsCatalytic Processes in Materials Science