Numerical Simulation of a Simplified Reaction Model for the Growth of Graphene via Chemical Vapor Deposition in Vertical Rotating Disk Reactor

Abstract

The process of graphene growth by CVD involves a series of complex gas-phase surface chemical reactions, which generally go through three processes, including gas phase decomposition, surface chemical reaction, and gas phase diffusion. The complexity of the CVD process for growing graphene is that it involves not only chemical reactions but also mass, momentum, and energy transfer. To solve these problems, the method of numerical simulation combined with the reactor structure optimization model provides a good tool for industrial production and theoretical research to explore the influencing factors of the CVD growth of graphene. The objective of this study was to establish a simplified reaction model for the growth of graphene by chemical vapor deposition(CVD) in a vertical rotating disk reactor (VRD). From a macroscopic modeling perspective, computational fluid dynamics (CFD) was used to investigate the conditions for the growth of graphene by chemical vapor deposition in a high-speed rotating vertical disk reactor on a copper substrate surface at atmospheric pressure (101,325 Pa). The effects of gas temperature, air inlet velocity, base rotation speed, and material ratio on the surface deposition rate of graphene in a VRD reactor were studied, and the technological conditions for the preparation of graphene via the CVD method in a VRD reactor based on a special structure were explored. Compared with existing models, the numerical results showed the following: the ideal growth conditions of graphene prepared using a CVD method in a VRD reactor involve a growth temperature of 1310 K, an intake speed of 470 mL/min, a base speed of 300 rpm, and an H2 flow rate of 75 sccm; thus, more uniform graphene with a better surface density and higher quality can be obtained. The effect of the carbon surface deposition rate on the growth behavior of graphene was studied using molecular dynamics (MD) from a microscopic perspective. The simulation showed that the graphene surface deposition rate could control the nucleation density of graphene. The combination of macro- and microsimulation methods was used to provide a theoretical reference for the production of graphene.