Adsorption of Hydrogen on Gold–Nickel Nanoparticles: Simulation and Experiment

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.