Quantum Chemical Modeling Of Hydrogen Adsorption On Gold And Copper Nanoparticles Deposited On A Graphite Substrate
Abstract
Quantum-chemical modeling of hydrogen adsorption on gold and copper nanoparticles on graphite was conducted within the framework of density functional theory (DFT). As a result, bonding energies of atomic hydrogen with metal clusters on graphite with various defects were calculated, and the change in the density of states of metal atoms during interaction with this adatom was studied. For gold, a greater decrease in the density of states at the metal-graphite interface was observed, while no trends were found for copper. All the above conclusions are consistent with the results of experimental studies.
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Copyright (c) 2024 Ekaterina I. Rudenko, Nadezhda V. Dokhlikova, Andrei K. Gatin, Sergei A. Ozerin, and Maxim V. Grishin
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