Simulation of Hydrogen and Oxygen Adsorption on Palladium Nanoparticles Located on a Graphite Substrate with Various Defects
Е. И. Руденко, N. V. Dohlikova, А. К. Гатин, S. Yu. Sarvadiy, M. V. Grishin
Abstract
Abstract Density functional theory (DFT) modeling of the adsorption of atomic oxygen and hydrogen on the surface of palladium nanoparticles on graphite substrates with various defects is used to calculate the binding energies of adatoms and changes in the density of states of metal atoms upon interaction with adatoms. It is established that the adsorption of oxygen and hydrogen does not have more energetically favorable or stable adsorption sites on the surface of the nanoparticle, such as the interface with the substrate or the top, which is consistent with the results of the scanning tunneling microscopy and spectroscopy (STM/STS) experiments.
Topics & Concepts
AdsorptionScanning tunneling microscopePalladiumHydrogenDensity functional theoryGraphiteOxygenSubstrate (aquarium)Materials scienceChemical physicsNanoparticleMetalPhysical chemistryInorganic chemistryChemistryNanotechnologyCatalysisComputational chemistryOrganic chemistryMetallurgyGeologyOceanographyAdvanced Chemical Physics StudiesSurface Chemistry and CatalysisMachine Learning in Materials Science