Analytical Model of CVD Growth of Graphene on Cu(111) Surface
Although the CVD synthesis of graphene on Cu(111) is an industrial process of outstanding importance, its theoretical description and modeling are hampered by its multiscale nature and the large number of elementary reactions involved. In this work, we propose an analytical model of graphene nucleat...
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MDPI AG
2022-08-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/17/2963 |
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| author | Ilya Popov Patrick Bügel Mariana Kozlowska Karin Fink Felix Studt Dmitry I. Sharapa |
| author_facet | Ilya Popov Patrick Bügel Mariana Kozlowska Karin Fink Felix Studt Dmitry I. Sharapa |
| author_sort | Ilya Popov |
| collection | DOAJ |
| description | Although the CVD synthesis of graphene on Cu(111) is an industrial process of outstanding importance, its theoretical description and modeling are hampered by its multiscale nature and the large number of elementary reactions involved. In this work, we propose an analytical model of graphene nucleation and growth on Cu(111) surfaces based on the combination of kinetic nucleation theory and the DFT simulations of elementary steps. In the framework of the proposed model, the mechanism of graphene nucleation is analyzed with particular emphasis on the roles played by the two main feeding species, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi mathvariant="normal">C</mi></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub></semantics></math></inline-formula>. Our analysis reveals unexpected patterns of graphene growth, not typical for classical nucleation theories. In addition, we show that the proposed theory allows for the reproduction of the experimentally observed characteristics of polycrystalline graphene samples in the most computationally efficient way. |
| first_indexed | 2024-03-10T01:27:31Z |
| format | Article |
| id | doaj.art-2a454c769d294d70a26a5e467eeef3a5 |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-10T01:27:31Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-2a454c769d294d70a26a5e467eeef3a52023-11-23T13:48:35ZengMDPI AGNanomaterials2079-49912022-08-011217296310.3390/nano12172963Analytical Model of CVD Growth of Graphene on Cu(111) SurfaceIlya Popov0Patrick Bügel1Mariana Kozlowska2Karin Fink3Felix Studt4Dmitry I. Sharapa5Institute of Catalysis Research and Technology (IKFT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, GermanyInstitute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, GermanyInstitute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, GermanyInstitute of Nanotechnology (INT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, GermanyInstitute of Catalysis Research and Technology (IKFT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, GermanyInstitute of Catalysis Research and Technology (IKFT), Karlsruhe Institute of Technology (KIT), Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, GermanyAlthough the CVD synthesis of graphene on Cu(111) is an industrial process of outstanding importance, its theoretical description and modeling are hampered by its multiscale nature and the large number of elementary reactions involved. In this work, we propose an analytical model of graphene nucleation and growth on Cu(111) surfaces based on the combination of kinetic nucleation theory and the DFT simulations of elementary steps. In the framework of the proposed model, the mechanism of graphene nucleation is analyzed with particular emphasis on the roles played by the two main feeding species, <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi mathvariant="normal">C</mi></semantics></math></inline-formula> and <inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mi mathvariant="normal">C</mi><mn>2</mn></msub></semantics></math></inline-formula>. Our analysis reveals unexpected patterns of graphene growth, not typical for classical nucleation theories. In addition, we show that the proposed theory allows for the reproduction of the experimentally observed characteristics of polycrystalline graphene samples in the most computationally efficient way.https://www.mdpi.com/2079-4991/12/17/2963graphene growthnucleation kineticsanalytical modelchemical vapor depositionlattice gas model |
| spellingShingle | Ilya Popov Patrick Bügel Mariana Kozlowska Karin Fink Felix Studt Dmitry I. Sharapa Analytical Model of CVD Growth of Graphene on Cu(111) Surface Nanomaterials graphene growth nucleation kinetics analytical model chemical vapor deposition lattice gas model |
| title | Analytical Model of CVD Growth of Graphene on Cu(111) Surface |
| title_full | Analytical Model of CVD Growth of Graphene on Cu(111) Surface |
| title_fullStr | Analytical Model of CVD Growth of Graphene on Cu(111) Surface |
| title_full_unstemmed | Analytical Model of CVD Growth of Graphene on Cu(111) Surface |
| title_short | Analytical Model of CVD Growth of Graphene on Cu(111) Surface |
| title_sort | analytical model of cvd growth of graphene on cu 111 surface |
| topic | graphene growth nucleation kinetics analytical model chemical vapor deposition lattice gas model |
| url | https://www.mdpi.com/2079-4991/12/17/2963 |
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