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

TL;DR

This study combines experiments and first-principles calculations to demonstrate that nickel nanoparticles wrapped in multilayer graphene significantly accelerate hydrogenation of magnesium at room temperature, revealing the catalytic role of defected graphene.

Contribution

It introduces a novel carbon-based nanocomposite catalyst with enhanced hydrogenation activity, supported by experimental and theoretical evidence.

Findings

Nickel nanoparticles wrapped in multilayer graphene catalyze magnesium hydrogenation.

Defects and metal doping activate multilayer graphene's chemical properties.

Nanoparticle size and temperature influence catalytic efficiency.

Abstract

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.