Hydrogen Dissociation Catalyzed by Carbon‐Coated Nickel Nanoparticles: Experiment and Theory

Abstract Based on the 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 the presence of nickel nanoparticles wrapped in multilayer graphene. The increase in rate of magnesium hydrogenation in contrast to a mix of graphite and nickel nanoparticles evidences intrinsic catalytic properties of the nanocomposites explored. The results from simulation demonstrate that doping of the metal substrate and the presence of Stone–Wales defects turn multilayer graphene from being chemically inert to chemically active. The role of the size of the nanoparticles and temperature are also discussed.