Graphene Nucleation from Amorphous Nickel Carbides: QM/MD Studies on the Role of Subsurface Carbon Density

DOI Web Site 3 Citations
  • Menggai Jiao
    State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People’s Republic of China
  • Hujun Qian
    State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People’s Republic of China
  • Alister Page
    Discipline of Chemistry, School of Environmental and Life Sciences, The University of Newcastle, Callaghan 2308, Australia
  • Kai Li
    State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People’s Republic of China
  • Ying Wang
    State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People’s Republic of China
  • Zhijian Wu
    State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, People’s Republic of China
  • Stephan Irle
    Institute of Transformative Bio-Molecules (WPI-ITbM) and Department of Chemistry, Graduate School of Science, Nagoya University, Nagoya 464-8602, Japan
  • Keiji Morokuma
    Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto, 606-8103, Japan

Description

The mechanism and kinetics of graphene formation from amorphous nickel carbides have been investigated employing quantum chemical molecular dynamics (QM/MD) simulations. Amorphous Ni3C, Ni2C, and NiC were employed to elucidate the role of the subsurface carbon density (ρC) on graphene formation. In each case, the nickel carbide phase underwent rapid carbon precipitation, resulting in a segregated nickel–carbon structure. The kinetics of graphene formation was most favorable for high carbon densities. At low ρC, i.e., Ni3C and Ni2C, there was a tendency for the formation of a number of small carbon fragments that failed to coalesce due to their inability to diffuse over the nickel surface. Graphene formation was only observed in the presence of high carbon densities that were relatively localized. These simulations, therefore, suggest that graphene nucleation is not immediately related to the presence of catalyst carbide phases.

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