Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d-Band in the Potential-Energy Surface

Toyoda, Kenji; Nozawa, K.; Matsukawa, Nozomu; Yoshii, Shigeo

doi:10.1021/jp311741h

Cited by 21 publications

(17 citation statements)

References 54 publications

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“…The second approach (which is more often used) employs a much smaller supercell with stretched lattice constant of graphene (to match the Ru (0001) lattice). [15][16][17] Previous studies have convincingly shown that although the second approach (the stretched model) neglects the long-range lattice variation (the moiré pattern), it does generate essentially the same electronic properties of the system as those obtained from the first approach, therefore can correctly describe the interaction between graphene and Ru (0001) and are good for further analysis.…”

Section: Resultsmentioning

confidence: 95%

“…Density functional theory (DFT)-based computational modeling is the commonly used theoretical tool to understand physical and chemical properties of Ru (0001)-supported graphene. [15][16][17] In literature, two different types of DFT-based approaches have been used. The first one uses a very large supercell (e.g., 11 × 11 graphene unit cells) 17 to describe the so-called moiré pattern originated from the lattice mismatch between graphene and Ru.…”

Section: Resultsmentioning

confidence: 99%

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Substrate engineering of graphene reactivity: towards high-performance graphene-based catalysts

2018

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Graphene-based solid-state catalysis is an emerging direction in research on graphene, which opens new opportunities in graphene applications and thus has attracted enormous interests recently. A central issue in graphene-based catalysis is the lack of an effective yet practical way to activate the chemically inert graphene, which is largely due to the difficulties in the direct treatment of graphene (such as doping transition metal elements and introducing particular type of vacancies). Here we report a way to overcome these difficulties by promoting the reactivity and catalytic activity of graphene via substrate engineering. With thorough first-principles investigations, we demonstrate that when introduce a defect, either a substitutional impurity atom (e.g. Au, Cu, Ag, Zn) or a single vacancy, in the underlying Ru (0001) substrate, the reactivity of the supported graphene can be greatly enhanced, resulting in the chemical adsorption of O 2 molecules on graphene. The origin of the O 2 chemical adsorption is found to be the impurity-or vacancy-induced significant charge transfer from the graphene-Ru (0001) contact region to the 2π* orbital of the O 2 molecule. We then further show that the charge transfer also leads to high catalytic activity of graphene for chemical reaction of CO oxidation. According to our calculations, the catalyzed CO oxidation takes place in Eley-Rideal (ER) mechanism with low reaction barriers (around 0.5 eV), suggesting that the substrate engineering is an effective way to turn the supported graphene into an excellent catalyst that has potential for large-scale industrial applications.

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Section: Resultsmentioning

confidence: 95%

Section: Resultsmentioning

confidence: 99%

Substrate engineering of graphene reactivity: towards high-performance graphene-based catalysts

2018

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“… where the appearance of a ring was explained by the nearly vanishing covalent bonding strength between the Ag surface and the h‐BN layer . For graphene, one can argue along the same line since DFT calculations predict an increasing energy separation between late transition metal d‐bands and the Dirac point of graphene, resulting in a reduced interaction with increasing the atomic number within a transition metals row . In case of Ag, which terminates the 4d row, distinct covalent bonding can be excluded, and therefore the covalent bonding strength per area cannot be increased by aligning the lattices along particular directions.…”

Section: Resultsmentioning

confidence: 98%

“…However, the larger the interaction between the graphene layer and the metal surface the larger the risk of inducing defects to the graphene layer during the transfer process. Since the strength of graphene metal interaction decreases within the 3d, 4d, and 5d transition metal rows , Ag‐films may be good candidates as intermediate films.…”

Section: Introductionmentioning

confidence: 99%

Liquid-source growth of graphene on Ag(001)

Grandthyll

Jacobs

Müller

2015

Phys. Status Solidi B

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The epitaxial growth of graphene on the Ag(001) surface via chemical vapor deposition (CVD) of propene and via liquid precursor deposition (LPD) by ex situ rinsing with acetone is investigated by X‐ray photoelectron spectroscopy (XPS), low energy electron diffraction (LEED), and Fermi surface mapping (FSM). In case of LPD, the growth of graphene is quite similar to that previously obtained for h‐BN monolayers on the same surface. The weak interaction between the graphene layer and the Ag(001) surface prevents a preferred alignment of the graphene lattice, leading to graphene domains with statistically distributed azimuthal orientations. In contrast to the LPD method, it is not possible to provide any carbon via the standard CVD technique. The present results give evidence that LPD represents a promising alternative for the growth of graphene, especially on weakly interacting surfaces.

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“…Both of the asymmetric interfaces presented in Table 1 are between two-dimensional sheets. As a more relevant comparison, we mention the DFT study by Toyoda et al where a peak-to-valley difference in the adhesion energy of about 12 meV/atom for the graphene/ Cu(111) interface 18 was reported. Even though this interface is known to be very weak, this value is much larger than our result.…”

Section: Computational Detailsmentioning

confidence: 99%

Nanotribological Properties of the h-BN/Au(111) Interface: A DFT Study

et al. 2019

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Understanding the quantum-mechanical origins of friction forces has become increasingly important in the past decades with the advent of nanotechnology. At the nanometer scale, the universal Amontons−Coulomb laws cease to be valid, and each interface requires individual scrutiny. Because of the well-known lubricating properties of two-dimensional materials, a significant amount of research has been performed in an effort to understand interfaces they form with one another. However, the interfaces between these two-dimensional materials and metals red from a tribological point of view, important for such applications as friction force microscopy, have yet to be thoroughly investigated. In the current work, we present a detailed density functional theory investigation of the hexagonal BN/Au(111) interface. Because of a good agreement between their characteristic lengths, a high level of commensurability is achieved in a suitably constructed model between the bulk surfaces of the two materials. As a result of our calculations, we find that the corrugation in the potential energy surface and the lateral forces in this interface are low compared to other similar interfaces. The friction coefficient falls rapidly with increasing load down to 0.005 for the largest loads considered. In contrast, Au n clusters (n = 1, 4, 13, and 19) sliding on the h-BN surface exhibit much larger lateral forces, indicating strong size and edge effects. The reduction of energy corrugation in going from the Au 4 to the Au 19 cluster may already indicate a decreasing trend with increasing size even at this very small scale.

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Density Functional Theoretical Study of Graphene on Transition-Metal Surfaces: The Role of Metal d-Band in the Potential-Energy Surface

Cited by 21 publications

References 54 publications

Substrate engineering of graphene reactivity: towards high-performance graphene-based catalysts

Substrate engineering of graphene reactivity: towards high-performance graphene-based catalysts

Liquid-source growth of graphene on Ag(001)

Nanotribological Properties of the h-BN/Au(111) Interface: A DFT Study

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