▎ 摘　　要

To achieve the controlled synthesis of high-quality graphene/nickel heterostructure in practice, the study of the atomistic mechanism of graphene growth on the Ni (110) facet whose lattice mismatches with graphene is indispensable. A series of molecular dynamics simulations based on the modified interatomic force field were performed to provide an insightful understanding of the process of graphene growth by chemical vapor deposition. Herein, the dissolution and precipitation mechanism of graphene in the initial stage of growth on Ni (110) has been demonstrated, followed by the dynamic evolution of graphene growth was elucidated. The effects of carbon deposit rate and annealing temperature on graphene growth were investigated in-depth, and the optimum carbon deposit rate and temperature in theory for homogeneous monolayer graphene growth on Ni (110) facet were determined. Furthermore, two self-healing routes of defects of embedded C-chain and C-heptagon for hightemperature catalyzed were analyzed. Lastly, the relevance of the chemical vapor deposition technique was discussed in terms of the actual deposition process. The theoretical investigations and practical discussions can provide an instructive reference for optimizing chemical vapor deposition processing conditions in preparing homogeneous monolayer graphene on the Ni (110) facet.