The study of adsorption of hydrogen onto copper and gold clusters by method of the density functional

The paper presents the results of quantum-chemical modeling of gold and copper nanoparticles and a comparison of their adsorption properties with the example of interaction with hydrogen atoms. The goals of the work were both a fundamental study of the electronic structure and the elementary act of the heterogeneous catalysis reaction and the comparison of gold and copper nanoparticles as catalysts for the hydrogenation reaction.