Simulation of Hydrogen and Oxygen Adsorption on Nickel and Platinum Nanoparticles Located on a Graphite Substrate with Various Defects

Abstract

Using the density functional theory (DFT) simulation of the adsorption of atomic oxygen and hydrogen on the surface of nickel and platinum nanoparticles on graphite substrates with various defects, we calculate the binding energies of adatoms and changes in the density of states of metal atoms upon interaction with adatoms. It is found that the density of states decreases more when oxygen is adsorbed at the top of a metal cluster than when oxygen is adsorbed at the interface between the metal cluster and the graphite substrate. For hydrogen adsorption, no such dependences are found. It is shown that the effect of monatomic defects of the substrate is insignificant in the case of adsorption of both types of adatoms.