Molecular simulation of graphene growth by chemical deposition on nickel using polycyclic aromatic hydrocarbons

摘要: Abstract The chemical vapor deposition (CVD) synthesis using the solid/liquid carbon sources provides important alternative to economical and large-scale production of graphene-like materials. Herein, we applied reactive molecular dynamics simulation study formation growth graphene on nickel surfaces naphthalene/fluorene as sources. kinetic CVD process has been demonstrated. A series fundamental mechanism steps were revealed identified, where surface-assisted dehydrogenation reaction occurs at first stage, followed by coalescence active species, which includes complicated multi-step processes. This unique behavior is different from nucleation mechanisms in conventional process. effect annealing temperature, precursor concentration, surface types was systematically investigated. Our result suggests that there exist optimal temperature concentration moderate interaction Ni (1 1 1) promotes large continuous network structure. Finally, evaluate self-healing function structures extending time. a new insight into will be valuable further develop