DFT Modeling of Hydrogen Adsorption on Nickel, Platinum and Palladium Nanoparticles Deposited on Graphite Substrates
Abstract
DFT modeling of hydrogen adsorption on Ni, Pt and Pd nanoparticles on graphite has been performed. The binding energies of 13-atomic metal clusters on graphite with various defects with atomic hydrogen were calculated. The change in the density of states of metal atoms during interaction with this atom was studied. The platinum and nickel clusters has the most active top. For a palladium and nickel clusters, the entire surface is reactive. All the above conclusions are consistent with the results of experimental studies.
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