Modeling of Hydrogen and Oxygen Adsorption on Gold, Copper, Nickel, Platinum and Palladium Nanoparticles Deposited on Graphite Support with Different Defects

In order to study in more detail the adsorption of hydrogen and oxygen on the surface of gold, copper, nickel, platinum and palladium nanoparticles deposited on graphite supports, quantum chemical modeling within the framework of density functional theory was carried out, as a result of which the bonding energies of metal clusters on graphite with different defects with atomic hydrogen and oxygen were calculated, and the changes in the density of states of metal atoms upon interaction with these adatoms were studied. A greater decrease in density of states was found for adsorption of O at the interface of the copper cluster, H at the interface and O at the top of the gold cluster, respectively. The platinum cluster has the most active top. For the palladium cluster, the whole surface is reactive at hydrogen adsorption and has more stable adsorption site on interface at oxygen adsorption. Oxygen adsorption on nickel cluster is much more stable than hydrogen adsorption. All the above conclusions are in agreement with the results of experimental studies.