Adsorption of Hydrogen on Gold–Nickel Nanoparticles: Simulation and Experiment
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This paper presents the results of quantum chemical simulation and experiments to determine the effects of the adsorption of hydrogen onto gold–nickel nanoparticles. Numerical experiments revealed that the most energetically favorable positions of adsorbed hydrogen atoms are mainly located in the vicinity of gold atoms due to electron density redistribution between gold and nickel in bimetallic clusters. Experimental studies of the nanostructured gold–nickel coating deposited on graphite confirmed the theoretically predicted effects.
Keywords:nanoparticles gold nickel hydrogen adsorption interaction quantum chemical simulation scanning tunnel microscopy spectroscopy
The work was performed within the framework of the state task of the Semenov Institute of Chemical Physics RAS with partial funding in support of the experiment by the Russian Foundation for basic research (project nos. 16-29-05119 and 17-03-00225). The calculations were performed using the resources of Joint Super Computer Center RAS.
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