2011
DOI: 10.1021/jp2006827
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First-Principles Thermodynamics of Graphene Growth on Cu Surfaces

Abstract: Chemical vapor deposition (CVD) is an important method to synthesis grapheme on a substract. Recently, Cu becomes the most popular CVD substrate for graphene growth. Here, we combine electronic structure calculation, molecular dynamics simulation, and thermodynamics analysis to study the graphene growth process on Cu surface. As a fundamentally important but previously overlooked fact, we find that carbon atoms are thermodynamically unfavorable on Cu surface under typical experimental conditions. The active sp… Show more

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Cited by 326 publications
(448 citation statements)
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References 29 publications
(54 reference statements)
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“…8,24 Further discussions about the growth mechanism can be found in Supplementary Information. 30 Indeed, in the presence of surface O, the overall dehydrogenation barrier of CH 4 dramatically decreases to ~1.4eV (Fig. 3c), comparable to the barrier for SLG growth.…”
mentioning
confidence: 81%
“…8,24 Further discussions about the growth mechanism can be found in Supplementary Information. 30 Indeed, in the presence of surface O, the overall dehydrogenation barrier of CH 4 dramatically decreases to ~1.4eV (Fig. 3c), comparable to the barrier for SLG growth.…”
mentioning
confidence: 81%
“…Therefore, the Cu (111) surface represents a more favorable reaction pathway for nucleation. Moreover, the diffusion of carbon species groups is much faster on (111) surface than that on (200) surface of commonly used polycrystalline Cu foil 30 . We believe that the nucleation kinetics is depended mostly on the surface state of Cu catalyst rather than on the growth temperature.…”
Section: Resultsmentioning
confidence: 98%
“…The Cu (111) surface can be obtained with recrystallized Cu foil. According to the simulation studies, C 2 H 2 can be easily formed from CH 4 on the Cu (111) surface 30 . Therefore, the Cu (111) surface represents a more favorable reaction pathway for nucleation.…”
Section: Resultsmentioning
confidence: 98%
“…The transition metals, alloys, and liquid metals have been recognized as the catalyst for growth of monolayer and bilayer graphene, where the surface composition of solid catalyst substrates also plays critical role on graphene growth. The thermodynamic and kinetic parameters are also crucial in graphene growth process, where pressure and temperature are both key factors [32][33][34][35][36][37][38][39]. The graphene growth mechanisms are discussed for the atmospheric and low pressure CVD technique in the following section.…”
Section: Development Of Chemical Vapor Deposition Processmentioning
confidence: 99%
“…[31][32][33][34][35][36][37][38][39][49][50][51][52][53]. Growth of pyrolytic carbon films or layers of graphite have been first observed on Ni catalyst with introduction of hydrocarbon or evaporated carbon materials [30,54].…”
Section: Single Transition Metal Catalystmentioning
confidence: 99%