Electronic and vibrational properties of graphene monolayers with iron adatoms: A density functional theory study

Dimakis, Nicholas; Navarro, Nestor E.; Velázquez, Juan J. L.; Salgado, Andres

doi:10.1016/j.apsusc.2014.06.126

Cited by 11 publications

(9 citation statements)

References 38 publications

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“…This result indicates that the HX, XA, and UA molecule can also produce a fingerprint on the graphene layer. We used 10 × 10 × 1 k point to calculate the densitiesof-states (DOS) spectra, which have been applied to investigate the electronic structure of the metal adatomgraphene system [64,65]. Figure 6 shows the DOS spectra for isolated graphene layer, the independent HX, XA, and UA molecule, and the adsorbed molecule on the top1 site of the graphene layer.…”

Section: Resultsmentioning

confidence: 99%

Density functional theory study of interaction of graphene with hypoxanthine, xanthine, and uric acid

2016

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Hypoxanthine (HX), xanthine (XA), and uric acid (UA) are important molecules in human beings. However, the physics underlying the interaction between these molecules and carbon nanomaterials is still unclear. In this study, we theoretically anlaysed the interaction of the graphene with HX, XA, and UA via the LDA, Perdew-Burke-Ernzerhof, and a second version of van der Waals (vdW)-DF2 exchange-correlation functionals of density functional theory. It was observed that these molecules could be adsorbed on the surface of the graphene steadily. The adsorption energies of these molecules on the graphene for the same site in vdW-DF2 functional show the following ordering: UA > XA > HX, the adsorption distances the following ordering: UA < XA < HX. The mechanism of this stable adsorption was revealed to be π -π and O-π interactions between these molecules and the graphene. Simulated scanning tunnelling microscopy (STM) images of HX, XA, and UA on the surface of the graphene layer as application, HX can be distinguished from XA and UA via the STM technique as a result of the interaction between the graphene and these molecules. The findings of this study provide a theoretical reference in the development and design of highly accurate biodevices and biosensors.

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Section: Resultsmentioning

confidence: 99%

Density functional theory study of interaction of graphene with hypoxanthine, xanthine, and uric acid

2016

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“…The relatively high energy barrier (3.27 eV) for the Fe atom migration from 1 to the neighbouring “O−O bridge” suggests the absence of metal clustering issues, and evidences the remarkable stability of such system. This high bonding energy can be compared to the ones of Fe atom on defect‐free graphene (≈0.8 eV), or on graphene SV (7.4 eV) or DV (6.2 eV) …”

Section: Types Of Carbon Materials For Single Atom Deposition and Natmentioning

confidence: 99%

Single Atom Catalysts on Carbon‐Based Materials

2018

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Metal particle size is an important parameter to consider when looking at supported catalyst performances. As for other properties, surface reactivity of metallic nanoparticles is thus highly size‐dependent. The smallest size that can be reached for this type of object is of course the isolated atom deposited on a support. The preparation of single‐atom catalysts (SAC) is not trivial, since to avoid clustering, the mean adsorption energy of the metal on the support should be higher than its cohesive energy. The choice of a support that allows a strongly interacting environment with the metal is therefore a key step in the preparation of such catalysts. The spectrum of carbon (nano)materials is very broad, and their structure as well as their surface chemistry, although sometime complex, can be tuned and exploited for the stabilization of SAC. This Review summarizes in a comprehensive manner experimental and computational studies aiming at: i) preparing SAC on carbon materials, ii) understanding the metal‐support interactions in SAC, and iii) studying how this relates to catalytic performances. The use of SAC follows well the needs dictated by society (energy and environment issues), and many studies have already been published in various fields, such as thermal catalysis, photocatalysis and electrocatalysis.

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“…Recently, graphene oxide (GO), containing a range of reactive oxygen functional groups, has attracted multidisciplinary interest due to its excellent electrical, mechanical, and thermal properties ( Figure 1 ) [ 16 , 17 , 18 ], and it has been applied in the fields of sensors, field-effect transistors, polymer composites, and nanocomposites [ 17 ]. Fe adsorption on graphene has been investigated previously by using computational simulation techniques [ 19 , 20 , 21 , 22 , 23 ]. Moreover, reduced graphene oxide (rGO) has high chemical stability, which is a good alternative as the support.…”

Section: Introductionmentioning

confidence: 99%

Removal of Crystal Violet by Using Reduced-Graphene-Oxide-Supported Bimetallic Fe/Ni Nanoparticles (rGO/Fe/Ni): Application of Artificial Intelligence Modeling for the Optimization Process

Ruan

et al. 2018

Materials

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Reduced-graphene-oxide-supported bimetallic Fe/Ni nanoparticles were synthesized in this study for the removal of crystal violet (CV) dye from aqueous solutions. This material was characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy dispersive spectroscopy (EDS), Raman spectroscopy, N2-sorption, and X-ray photoelectron spectroscopy (XPS). The influence of independent parameters (namely, initial dye concentration, initial pH, contact time, and temperature) on the removal efficiency were investigated via Box–Behnken design (BBD). Artificial intelligence (i.e., artificial neural network, genetic algorithm, and particle swarm optimization) was used to optimize and predict the optimum conditions and obtain the maximum removal efficiency. The zero point of charge (pHZPC) of rGO/Fe/Ni composites was determined by using the salt addition method. The experimental equilibrium data were fitted well to the Freundlich model for the evaluation of the actual behavior of CV adsorption, and the maximum adsorption capacity was estimated as 2000.00 mg/g. The kinetic study discloses that the adsorption processes can be satisfactorily described by the pseudo-second-order model. The values of Gibbs free energy change (ΔG0), entropy change (ΔS0), and enthalpy change (ΔH0) demonstrate the spontaneous and endothermic nature of the adsorption of CV onto rGO/Fe/Ni composites.

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Electronic and vibrational properties of graphene monolayers with iron adatoms: A density functional theory study

Cited by 11 publications

References 38 publications

Density functional theory study of interaction of graphene with hypoxanthine, xanthine, and uric acid

Density functional theory study of interaction of graphene with hypoxanthine, xanthine, and uric acid

Single Atom Catalysts on Carbon‐Based Materials

Removal of Crystal Violet by Using Reduced-Graphene-Oxide-Supported Bimetallic Fe/Ni Nanoparticles (rGO/Fe/Ni): Application of Artificial Intelligence Modeling for the Optimization Process

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