Simulation of structure and stability of carbon nanoribbons

Results of carbon nanoribbons and nanotubes simulation by means of hybrid density functional method and using empirical potentials have been compared. Energy of the nanoribbons formation and their citting from graphene sheet as well as energy of the nanotubes folding from graphene and nanoribbons have been determined. The REBO force field satisfactorily reflects the result of quantum chemical simulations; however, it cannot reproduce the formation of triple bonds between the edge atoms of the nanoribbons in the armchair conformation and thus leads to underestimated stability of the latter. Energy of the nanotubes folding from the nanoribbons is linear with the nanotube diameter.     

Comparative study of graphene aerogels synthesized using sol−gel method by reducing graphene oxide suspension

A graphene oxide aerogel synthesized from graphene oxide hydrogel and graphene aerogels have been synthesized using the sol?gel method by reducing a suspension of graphene oxide with various reducing agents: a mixture of hypophosphorous acid and iodine, L-ascorbic acid, sodium metabisulfite, and by hydrothermal treatment. The obtained aerogels have been studied by scanning electron microscopy, IR spectroscopy, Raman spectroscopy, X-ray powder diffraction, and X-ray photoelectron spectroscopy. Comparative studies of graphene aerogels have shown that their properties, namely density, specific surface area, reduction degree, surface morphology, defectiveness of graphene sheets, interlayer spacing, average sizes of coherent scattering regions, number of layers, and crystallite size in the basal plane in graphene crystallites depend on the method of synthesis.     

Synthesis of Hydrogenated Graphene during Acetylene Conversion in Helium Plasma Jet

Hydrogenated graphene has been synthesized in one step by acetylene conversion in a helium plasma jet. A dc plasma torch with a diverging anode channel and a power up to 45 kW has been used to generate plasma. The obtained graphene materials have been studied by scanning electron microscopy, Raman spectroscopy, and elemental analysis. Hydrogen desorption from the samples synthesized has been studied by thermal analysis as a function of temperature. It has been found that during annealing in vacuum, the synthesis products change their morphology because of hydrogen release.     

Graphene Oxide-Based Stimuli-Responsive Platforms for Biomedical Applications

Graphene is a two-dimensional sp² hybridized carbon material that has attracted tremendous attention for its stimuli-responsive applications, owing to its high surface area and excellent electrical, optical, thermal, and mechanical properties. The physicochemical properties of graphene can be tuned by surface functionalization. The biomedical field pays special attention to stimuli-responsive materials due to their responsive abilities under different conditions. Stimuli-responsive materials exhibit great potential in changing their behavior upon exposure to external or internal factors, such as pH, light, electric field, magnetic field, and temperature. Graphene-based materials, particularly graphene oxide (GO), have been widely used in stimuli-responsive applications due to their superior biocompatibility compared to other forms of graphene. GO has been commonly utilized in tissue engineering, bioimaging, biosensing, cancer therapy, and drug delivery. GO-based stimuli-responsive platforms for wound healing applications have not yet been fully explored. This review describes the effects of different stimuli-responsive factors, such as pH, light, temperature, and magnetic and electric fields on GO-based materials and their applications. The wound healing applications of GO-based materials is extensively discussed with cancer therapy and drug delivery.     

Charge Separation in Graphene‐Decorated Multimodular Tris(pyrene)–Subphthalocyanine–Fullerene Donor–Acceptor Hybrids

A new approach to probe the effect of graphene on photochemical charge separation in donor–acceptor conjugates is devised. For this, multimodular donor–acceptor conjugates, composed of three molecules of pyrene, a subphthalocyanine, and a fullerene C₆₀ ((Pyr)₃SubPc‐C₆₀), have been synthesized and characterized. These systems were hybridized on few‐layer graphene through π–π stacking interactions of the three pyrene moieties. The hybrids were characterized using Raman, HRTEM, and spectroscopic and electrochemical techniques. The energy levels of the donor–acceptor conjugates were fine‐tuned upon interaction with graphene and photoinduced charge separation in the absence and presence of graphene was studied by femtosecond transient absorption spectroscopy. Accelerated charge separation and recombination was detected in these graphene‐decorated conjugates suggesting that they could be used as materials for fast‐responding optoelectronic devices and in light energy harvesting applications.     

Stability of narrow zigzag carbon nanotubes

First principles calculations of the electronic structure and total energy of narrow zigzag carbon nanotubes and their corresponding flat graphene strips have been carried out to assess the relative stability of the tube form. The results indicate that the smallest energetically stable carbon nanotube has a radius of about 0.2 nm. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003     

Effect of carbon cathode morphology on the electrode/electrolyte interface structure

The study has focused on identifying possible factors that determine differences in electrocatalytic activity between carbon cathodes with different morphologies in Li–air batteries. The structure of the aprotic solvent dimethyl sulfoxide at carbon surfaces, such as nanotube, graphene plane, and single- and multilayer graphene edges, has been investigated using molecular dynamics simulation. It has been found that the solvent has a layered structure near the graphene plane, the graphene edge, and the nanotube. Moreover, the sharpness of the solvent layers decreases with the increasing surface curvature. The interface structure at the edge of the multilayer graphene has a qualitatively different, chessboard structure. It has been assumed that the observed differences in the interfacial solvent structure can influence the concentration distribution of the Li⁺ and O₂ reactants and in their adsorption rates, thereby affecting the kinetics of the oxygen reduction reaction.     

Enhancement of hydrogen physisorption on graphene and carbon nanotubes by Li doping

Density-functional calculations of the adsorption of molecular hydrogen on a planar graphene layer and on the external surface of a (4,4) carbon nanotube, undoped and doped with lithium, have been carried out. Hydrogen molecules are physisorbed on pure graphene and on the nanotube with binding energies about 80-90 meV/molecule. However, the binding energies increase to 160-180 meV/molecule for many adsorption configurations of the molecule near a Li atom in the doped systems. A charge-density analysis shows that the origin of the increase in binding energy is the electronic charge transfer from the Li atom to graphene and the nanotube. The results support and explain qualitatively the enhancement of the hydrogen storage capacity observed in some experiments of hydrogen adsorption on carbon nanotubes doped with alkali atoms.     

Control growth of uniform platinum nanotubes and their catalytic properties for methanol electrooxidation

Uniform platinum nanotubes have been synthesized by directly mixing Ag nanowires and H₂PtCl₆ in saturated NaI solutions at room temperature. The crystal structure of the obtained Pt nanotube has been investigated in detail by field-emission scanning electron microscopy, transmission electron microscopy, and X-ray diffraction. Furthermore, their electrocatalytic behaviors for methanol oxidation in alkaline media have also been studied. Compared with conventional Pt/C catalysts, these hollow nanostructures possess high electrochemical active areas and demonstrate higher current densities.     

Self-assembled lipid nanotube hosts: The dimension control for encapsulation of nanometer-scale guest substances

Supramolecular nanotube hosts with precisely controlled inner or outer diameters have been synthesized by self-assembly of unsymmetrical bolaamphiphilic monomers or glucopyranosylamide lipids, respectively. Time-resolved fluorescent measurement using 8-anilinonaphthalene-1-sulfonate (ANS) as a probe revealed that the water confined in a cardanyl-β-D -glucopyranoside lipid nanotube has relatively lower solvent polarity corresponding to that of propanol than bulk water. Extensively developed hydrogen bond networks also characterize the confined water in comparison to the case in bulk water. Encapsulation ability of the glucopyranosylamide lipid nanotube has been examined by filling the lyophilized LNTs with gold or silver nanoparticles, ferritin, or magnetic crystals. Filling the unsymmetrical bolaamphiphile nanotube possessing positively charged inner surfaces with negatively charged polymer beads or ferritin proved to be successful without depending on capillary action. © 2006 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 5137–5152, 2006     

Structural and electronic properties of graphene nanotube-nanoribbon hybrids

The structural and electronic properties of a hybrid of an armchair graphene nanotube and a zigzag graphene nanoribbon are investigated by first-principles spin-polarized calculations. These properties strongly depend either on the nanotube location or on the spin orientation. The interlayer spacing, the transverse distance from the center of the ribbon and the stacking configuration affect the electronic structures. The antiferromagnetic configuration has a lower total energy than the ferromagnetic one. The interlayer atomic interactions between the two subsystems would change the low energy dispersions, open subband spacings, and induce more band-edge states. Moreover, such interactions create an energy gap and break the spin degeneracy in the antiferromagnetic configuration. The band-edge-state energies are sensitive to the nanotube location.     

Graphene Sheet Orientation of Parent Material Exhibits Dramatic Influence on Graphene Properties

The production of graphene from various sources has garnered much attention in recent years with the development of methods that range from “bottom‐up” to “top‐down” approaches. The top‐down approach often requires thermal treatment to obtain a few‐layered and lowly oxygenated graphene sheets. Herein, we demonstrate the production of graphene through oxidation and thermal‐reduction/exfoliation of two sources of differently orientated graphene sheets: multiwalled carbon nanotubes (MWCNTs) and stacked graphene nanofibers (SGNFs). These two carbon‐nanofiber‐like materials have similar axial (length: 5–9 μm) and lateral dimensions (diameter: about 100 nm). We demonstrate that, whereas SGNFs exfoliate along the lateral plane between adjacent graphene sheets, carbon nanotubes exfoliate along its longitudinal axis and leads to opening of the carbon nanotubes owing to the built‐in strain. Subsequent thermal exfoliation leads to graphene materials that have, despite the fact that their parent materials exhibited similar dimensions, dramatically different proportions and, consequently, materials properties. Graphene that was prepared from MWCNTs exhibited dimensions of about 5000×300 nm, whereas graphene that was prepared from SGNFs exhibited sheets with dimensions of about 50×50 nm. The density of defects and oxygen‐containing groups on these materials are dramatically different, as are the electrochemical properties. We performed morphological, structural, and electrochemical characterization based on TEM, SEM, high‐resolution X‐ray photoelectron spectroscopy, Raman spectroscopy, and cyclic voltammetry (CV) analysis on the stepwise conversion of the target source into the exfoliated graphene. Morphological and structural characterization indicated the successful chemical and thermal treatment of the materials. Our findings have shown that the orientation of the graphene sheets in starting materials has a dramatic influence on their chemical, material, and electrochemical properties.     

Metal induced molecular nano-extraction

We have previously devised a “scorpion” like system which is composed of a zigzag (8,0) single walled carbon nanotube attached to a 20 ringed graphene sheet by a glycine dimer species. Theoretical density functional theory calculations on a potential mechanism driven by a metal induced charge transfer process has been proposed for the extraction of molecules from nanotubes.     

Ethylene/1-Hexene Copolymerization and Synthesis of LLDPE/Nanocarbon Composite through In Situ Polymerization

Copolymerization of ethylene/1-hexene using a modified ZN-type catalyst was carried out in the presence of triethylaluminium as cocatalyst. The optimum copolymerization activity was obtained at Al: Ti = 357: 1, 60°C and the comonomer concentration of 0.6 mol/L in the range studied. Copolymer/nanocarbon (including multiwalled carbon nanotube, graphene nanoplatelet) composites were prepared via in-situ polymerization. The copolymerization activity decreased by addition of the nanocarbon into the reactor. The presence of graphene nanoplatelet in nanocomposites reduced the melting temperature and increased heat of fusion, crystallinity and density of the obtained polymer. In the copolymer/carbon nanotube nanocomposites, decreasing of melting temperature was observed in comparison to pure copolymer, whereas, heat of fusion, crystallinity and density increased. The results of TGA analysis showed that the addition of nanocarbons has improved the thermal stability of obtained copolymers.     

SnS2–graphene nanocomposites as anodes of lithium-ion batteries

SnS₂–graphene nanocomposites are synthesized by a hydrothermal method, and their application as anodes of lithium-ion batteries has been investigated. SnS₂ nanosheets are uniformly coating on the surface of graphene. SnS₂–graphene nanocomposites exhibit high cyclability and capacity. The reversible capacity is 766 mAh/g at 0.2C rate and maintains at 570 mAh/g after 30 cycles. Such a high performance can be attributed to high electron and Li-ion conductivity, large surface area, good mechanical flexibility of graphene nanosheets and the synergetic effect between graphene and SnS₂ nanostructures. The present results indicate that SnS₂–graphene nanocomposites have potential applications in lithium-ion battery anodes.     

Study on the preparation and mechanical properties of alumina ceramic coating reinforced by graphene and multi-walled carbon nanotube

The paper investigates preparation and mechanical performances of a composite ceramic coating reinforced by graphene and multi-walled carbon nanotube. The carbon nanotube is functionalized with the carboxyl functional group (–COOH) and un-functionalized with sodium dodecyl benzene sulfonate (SDBS). The structure of the functionalized and hybrid-functionalized carbon nanotube is identified using infrared spectroscopy (FTIR analysis). The coating is brushed on the matrix and then cures under temperature lower than 250°C. The morphological and cross section features are studied by scanning electron microscopy (SEM). The distributions of hardness and fracture toughness are determined using a microhardness tester. The adhesive strength is evaluated using a universal tensile tester. The tribological properties are detected using friction wear testing machine. The experimental results show that the structure of the composite coating is compact, and both graphene and hybridtreated carbon nanotube are well dispersed. Addition of 0.2 wt % graphene and 0.2 wt % hybrid-functionalized carbon nanotube results in a prominent increase in hardness and fracture toughness. Meanwhile, the adhesive strength between the composite coating and the metallic substrate is well improved due to the high tensile strength of both graphene and carbon nanotube. Compared with pure alumina coating, the friction coefficient as well as the wear depth and width of grinding crack of the composite coating is much lower.

     

石墨烯纤维：制备、性能与应用

石墨烯纤维是一种由石墨烯片层紧密有序排列而成的一维宏观组装材料。通过合理的结构设计和可控制备,石墨烯纤维能够将石墨烯在微观尺度的优异性能有效传递至宏观尺度,展现出优异的力学、电学、热学等性能,从而应用于功能织物、传感、能源等领域。目前,石墨烯纤维主要通过湿法纺丝、限域水热组装等方法制备得到,其性能可以通过对材料体系和制备工艺的优化而进一步提升。本文首先介绍了石墨烯纤维的制备方法,然后详细阐述了石墨烯纤维的性能,讨论了其性能提升策略,并总结了石墨烯纤维的应用,最后对石墨烯纤维的未来发展、挑战和前景进行了展望。     

Synthesis and electrochemical performance of sandwich-like polyaniline/graphene composite nanosheets

Sandwich-like polyaniline/graphene composite nanosheets have been synthesized by chemical oxidation polymerization of aniline monomer on the surfaces of reduced graphene oxide nanosheets in the absence of any surfactants. The influences of the mass ratios of aniline and reduced graphene oxide on the sizes and morphologies of polyaniline/graphene nanocomposites have been investigated. As the mass ratio of aniline and reduced graphene oxide is smaller than 12:1, polymerization reaction of aniline occurs on the surfaces of reduced graphene oxide by heterogeneous nucleation to form sandwich-like polyaniline/graphene composite nanosheets. However, besides sandwich-like polyaniline/graphene composite nanosheets, polyaniline nanofibers are formed by homogeneous nucleation. In comparison with reduced graphene oxide and polyaniline nanofibers, the obtained sandwich-like polyaniline/graphene composite nanosheets exhibit good electrochemical performances due to the synergistic effect between graphene and polyaniline.     

Facile synthesis of mesoporous magnesium oxide–graphene oxide composite for efficient and highly selective adsorption of hazardous anionic dyes

Mesoporous magnesium oxide–graphene oxide composite (MGC) has been synthesized using a facile post-immobilization method by mixing pre-synthesized magnesium oxide (MgO) with graphene oxide (GO). MgO used for fabrication of the composite has been synthesized using an environment-friendly method involving gelatin as a template. XRD, Raman and EDX analyses have confirmed the presence of MgO and GO in the composite. FTIR and SEM analyses of synthesized MGC have further elucidated the surface functionalities and morphology, respectively. Using N₂ adsorption–desorption isotherm, BET surface area of MGC has been calculated to be 55.9 m² g^?1 and BJH analysis confirmed the mesoporous nature of MGC. The application of synthesized MGC as a selective adsorbent for various toxic anionic dyes has been explored. Batch adsorption studies have been carried out to investigate the influence of different adsorption parameters on the adsorption of two anionic dyes: indigo carmine (IC) and orange G (OG). The maximum adsorption capacities exhibited by MGC for IC and OG are 252.4 and 24.5 mg g^?1, respectively. Plausible mechanism of dye adsorption has been explained in detail using FTIR analysis. In a mixture of cationic and anionic dyes, MGC selectively adsorbs anionic dyes with high separation factors, while in binary mixtures of anionic dyes, both dyes are adsorbed efficiently. Thus, MGC has been shown to be a potential adsorbent for the selective removal of anionic dyes from wastewater.