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• W4386856382 abstract "A Cu–Ni catalyst is commonly used to grow few-layer graphene (FLG) with a controlled number of layers by using chemical vapor deposition. However, the mechanism of FLG growth on the Cu–Ni catalyst is still poorly understood. Here, the segregation of C adatoms in the Cu–Ni(111) catalyst is systematically explored using ab initio molecular dynamics. In the Cu–Ni(111) catalyst, the dynamics of C adatoms are controlled by the Ni atoms because Ni–C bonds have a higher stability than Cu–C bonds. By forming oriented channels, the Ni atoms facilitate the segregation of C adatoms into the interface between the graphene top layer (GTL) and the Cu–Ni(111) catalyst. Moreover, diffusion out of the bulk of C adatoms can be activated at a lower energy than diffusion into the bulk. We also find that the C dimer at the interface has a lower adsorption energy than that at the subsurface and vice versa for the C monomer. Therefore, the C adatom must bond with another C adatom when it arrives at the interface region and bonds with GTL, indicating the early stages of add-layer graphene nucleation. This study reveals the crucial mechanism for FLG growth and confirms the segregation growth mechanism on the Cu–Ni(111) catalysts." @default.
• W4386856382 created "2023-09-20" @default.
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• W4386856382 date "2023-09-19" @default.
• W4386856382 modified "2023-10-13" @default.
• W4386856382 title "Ab Initio Molecular Dynamics of the Initial Growth of Few-Layer Graphene on a Cu–Ni(111) Catalyst" @default.
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• W4386856382 doi "https://doi.org/10.1021/acs.jpcc.3c04687" @default.
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