Hydrogen dissociation catalyzed by carbon coated nickel nanoparticles: experiment and theory

Based on combination of experimental measurements and first-principles calculations we report a novel carbon-based catalytic material and describe significant acceleration of the hydrogenation of magnesium at room temperature in presence of nickel nanoparticles wrapped in multilayer graphene. Increase of the rate of magnesium hydrogenation in contrast to the mix of graphite and nickel nanoparticles evidences intrinsic catalytic properties of explored nanocomposites. Results of simulations demonstrate that the doping from metal substrate and the presence of Stone-Wales defects turn multilayer graphene from chemically inert to chemically active mode. The role of the size of nanoparticles and temperature are also discussed.