title: 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.
authors.affiliation: Institute of Metal Physics, Ural Branch of RAS, Yekaterinburg, Russian Federation.
authors.forename: Anatoliy Ye
authors.initials: AY
authors.lastname: Yermakov
authors.forename: Danil W
authors.initials: DW
authors.lastname: Boukhvalov
authors.forename: Michael A
authors.initials: MA
authors.lastname: Uimin
authors.forename: Ekaterina S
authors.initials: ES
authors.lastname: Lokteva
authors.forename: Alexey V
authors.initials: AV
authors.lastname: Erokhin
authors.forename: Nina N
authors.initials: NN
authors.lastname: Schegoleva
mesh_terms: D002244:Carbon / Q000737:chemistry*; D002384:Catalysis; D006859:Hydrogen / Q000737:chemistry*; D053768:Metal Nanoparticles / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009532:Nickel / Q000737:chemistry*; D013696:Temperature
chemical_list: D002244:Carbon; D009532:Nickel; D006859:Hydrogen