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journal article·2025-05-29Open access

Multiscale Simulation of Graphene Growth on Cu(111): Insights from DFT, MD, KMC, and Thermodynamic Analyses

Yadian Xie, Xu Tang, Yujia Zhang, Guangxu Yang, Hanqing Yu, Bo Yang, Gang Xie

Coatings· Volume 15· Issue 6
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Source abstract

Abstract

In chemical vapor deposition (CVD)-mediated graphene growth, copper foil serves as both a catalyst for methane decomposition and as a substrate for graphene nucleation and growth. Due to the low solubility of carbon in copper and the ease of transferring graphene from its surface, copper—particularly the Cu(111) facet—is widely favored for high-quality, monolayer graphene synthesis. In this article, the thermodynamic processes involved in methane dissociation and graphene nucleation on the Cu(111) surface were investigated using density functional theory (DFT). Molecular dynamics simulations were performed for structural optimization and to evaluate the reaction energies. Additionally, the average adsorption energies (ΔEad) of carbon clusters with varying atomic numbers on the Cu(111) surface were calculated. The graphene growth process was further modeled using the kinetic Monte Carlo (KMC) method to simulate carbon atom migration and nucleation dynamics. Thermodynamic analysis based on equilibrium component data was conducted to examine the influence of key operational parameters—temperature, pressure, and the CH4/H2 partial pressure ratio—on the graphene deposition rate.
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Research context

NanomaterialsCatalysis & surfacesMaterials processing

OpenAlex topics: Graphene research and applications · Electron and X-Ray Spectroscopy Techniques · Surface and Thin Film Phenomena

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Key Laboratory of Low-Dimensional Materials and Big Data, School of Chemical Engineering, Guizhou Minzu University, Guiyang 550025, China

Guizhou Key Laboratory of Advanced Computing, Guizhou Normal University, Guiyang 550014, China

State Key Laboratory of Advanced Metallurgy for Non-Ferrous Metals, Kunming 650093, China

Kunming Metallurgical Research Institute, Kunming 650093, China

Funding

Theoretical Study on the Transient Preparation of Graphene-Based Electromagnetic Shielding Composites by Joule Flash Evaporation · Study on the Selection of Slag Type for High-Oxygen-Enriched Smelting of Complex Lead Resources and the Regulation of Impurity Elements · Reform and Practice of Virtual Simulation Experimental Teaching of Electrical and Electronic Technology Driven by OBE Concept Under the Perspective of new Engineering Discipline · high-purity large-scale preparation and application technology of black phosphorus for industrialization

References (23)

Show source-provided references
1. Adsorption and decomposition steps on Cu (111) of liquid aromatic hydrocarbon precursors for low-temperature CVD of graphene: A DFT study10.1016/j.carbon.2023.02.011 ↗
2. Frictional behavior of atomically thin sheets: Hexagonal-shaped graphene islands grown on copper by chemical vapor deposition10.1021/nn501085g ↗
3. In Situ Investigation of the Motion Behavior of Graphene on Liquid Copper10.1002/advs.202100334 ↗
4. Lateral heterostructures of two-dimensional materials by electron-beam induced stitching10.1016/j.carbon.2017.11.034 ↗
5. Chemical Vapor Deposition of Bernal-Stacked Graphene on a Cu Surface by Breaking the Carbon Solubility Symmetry in Cu Foils10.1002/adma.201700753 ↗
6. Numerical methods for Kohn–Sham density functional theory10.1017/S0962492919000047 ↗
7. Kinetic-Energy Density-Functional Theory on a Lattice10.1021/acs.jctc.8b00292 ↗
8. The secret life of the protein VASP10.1038/s41567-023-01974-z ↗
9. DIMS: A tool for setting up defects and impurities CASTEP calculations10.1016/j.commatsci.2021.110976 ↗
10. Implementation of replica-exchange umbrella sampling in GAMESS10.1016/j.cpc.2018.01.014 ↗
11. How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL2010.1016/j.ijhydene.2018.08.146 ↗
12. N2O + CO reaction over single Ga or Ge atom embedded graphene: A DFT study10.1016/j.susc.2017.10.001 ↗
13. Projector Augmented Wave Method Incorporated into Gauss-Type Atomic Orbital Based Density Functional Theory10.1021/acs.jctc.7b00404 ↗
14. DFT investigation of lattice parameters, spontaneous polarization, and refractive indices of tetragonal BaTiO3 and PbTiO310.1016/j.physb.2023.415002 ↗
15. Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials10.1103/PhysRevB.95.081105 ↗
16. Effect of the projector augmented wave potentials on the simulation of thermodynamic properties of vanadium10.1063/5.0059360 ↗
17. Theoretical investigations on hydroxyl carbon precursor fueled growth of graphene on transition metal substrates10.1007/s12274-024-6882-0 ↗
18. The intrinsic kinetic study on oxidation of a Cu-based oxygen carrier in chemical looping combustion10.1016/j.fuel.2022.126720 ↗
19. Comparative study of viscosity, diffusion coefficient, thermal conductivity and Gibbs free energy for binary liquid mixtures at varying temperatures10.1016/j.molliq.2021.115858 ↗
20. Methane pyrolysis in preparation of pyrolytic carbon: Thermodynamic and kinetic analysis by density functional theory10.1016/j.cja.2019.02.015 ↗
21. Evaluation of Stoichiometry, Stability Constants and Gibbs Free Energies of Acetaminophen-Zn (II) complex at Different Temperatures
22. Etching effect of hydrogen and oxygen on the chemical vapor deposition graphene on Cu10.1016/j.tsf.2022.139436 ↗
23. Direct synthesis of graphene on silicon by reactive magnetron sputtering deposition10.1016/j.surfcoat.2022.128361 ↗