• 文献标题:   Theoretical Insights into the Thermodynamics and Kinetics of Graphene Growth on Copper Surfaces
  • 文献类型:   Article
  • 作  者:   LI P, LI ZY
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447 EI 1932-7455
  • 通讯作者地址:   Univ Sci Technol China
  • 被引频次:   0
  • DOI:   10.1021/acs.jpcc.0c02040
  • 出版年:   2020

▎ 摘  要

To control graphene growth on copper surfaces, we must understand the underlying growth mechanisms. Unfortunately, most high-resolution experimental characterization methods are not applicable under typical growth conditions, which makes theoretical simulations especially important in graphene growth mechanism studies. In this Feature Article, recent theoretical efforts in understanding graphene growth on copper surfaces are summarized. First-principles calculations indicate that methane decomposition on copper surfaces is very difficult. In contrast, dissociative adsorption of H-2 is exothermic and H adatom can reach an equilibrium with gas-phase hydrogen quickly. Although thermodynamic analysis is useful in estimating the concentrations of different CxHy species on the surface, reliable steady-state concentrations can only be obtained after the full kinetic network is constructed by kinetic Monte Carlo simulations or other methods, since graphene growth is a nonequilibrium process. With thermodynamic and kinetic insights provided by first-principles calculations and simulations, a unified picture can be obtained to understand graphene growth on Cu surfaces.