Transition metal and nitrogen doped carbon nanostructures

Stoyanov, Stanislav R.; Titov, Alexey V.; Král, Petr

doi:10.1016/j.ccr.2009.03.011

Cited by 92 publications

(59 citation statements)

References 179 publications

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“…1d and 2d) are the most stable because of their higher reactivity than other sites. 16,20,21,[38][39][40][41][42][43] Accordingly, in Table 2, we list the structural parameters most stable configurations of TMs adsorbed on the two 3NV-CN x NT (labeled as TM/3NV-CN x NT). We find that these most stable configurations of TM/3NV-CN x NT nanotubes are characterized as forming multiple TM-N bonds at the vacancy sites ( Fig.…”

Section: Structural Parametersmentioning

confidence: 99%

“…(2) Feng et al 40 theoretically studied adsorptions of different TMs on three kinds of CN x NT on aiming to evaluate the catalytic performance of Pt/CN x NT, they have further investigated its interaction with several common species involved in methanol oxidation, including CH 3 OH, HCHO, and HCOOH. (3) Titov et al 41,43 have explored the stability of Fe-adsorbed CN x NTs with porphyrine-like defect through the bent-cluster model. However, the following issues still need to be addressed: (1) effects of nitrogen and pyridine-like nitrogen doping on CNTs atomic deformation, molecular orbital, electronic structures and properties; (2) the bonding nature between different TMs and the CNT with 3NV defect (3NV-CN x NT); (3) the effects of various TMs adsorptions on the magnetic and electronic properties of 3NV-CN x NT; Thus, in the present work, nitrogen doping at various concentrations, pyridinelike doping, and the chemical functionalization of 12 different TMs (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, and Pt) on a (10,0) and (5,5) CNT with 3NV defect has been systematically studied through spin-polarized DFT calculations.…”

Section: 39mentioning

confidence: 99%

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Carbon Nanotubes Doped with Nitrogen, Pyridine-like Nitrogen Defects, and Transition Metal Atoms

Mananghaya¹

2012

Journal of the Korean Chemical Society

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ABSTRACT. Dopants and defects can be introduced as well as the intercalation of metals into single wall carbon nanotubes (SWCNTs) to modify their electronic and magnetic properties, thus significantly widening their application areas. Through spinpolarized density functional theory (DFT) calculations, we have systemically studied the following: (i) (10,0) and (5,5) SWCNT doped with nitrogen (CNxNT), (ii) (10,0) and (5,5) SWCNT with pyridine-like defects (3NV-CNxNT), and (iii) chemical functionalization of (10,0) and (5,5) 3NV-CNxNT with 12 different transition metals (TMs) (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, and Pt). Attention was done in searching for the most stable configurations, deformation, calculating the formation energies, and exploring the effects of the doping concentration of nitrogen and pyridine-like nitrogenated defects on the electronic properties of the nanotubes. Also, calculating the corresponding binding energies and effects of chemical functionalization of TMs on the electronic and magnetic properties of the nanotubes has been made. We found out that the electronic properties of SWCNT can be effectively modified in various ways, which are strongly dependent not only on the concentration of the adsorbed nitrogen but also to the configuration of the adsorbed nitrogen impurities, the pyridine-like nitrogenated defects, and the TMs absorbed; due to the strong interaction between the d orbitals of TMs and the p orbitals of N atoms, the binding strengths of TMs with the two 3NV-CNxNT are significantly enhanced when compared to the pure SWCNTs.

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Section: Structural Parametersmentioning

confidence: 99%

Section: 39mentioning

confidence: 99%

Carbon Nanotubes Doped with Nitrogen, Pyridine-like Nitrogen Defects, and Transition Metal Atoms

Mananghaya¹

2012

Journal of the Korean Chemical Society

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“…Recently, heteroatom-doped carbon materials attracted major interest in the field of metal supported heterogeneous catalysts for both chemical synthesis [12][13][14] and/or energy-relevant transformations [15,16]. Indeed, doping graphene with heteroatoms such as N, B, P, or S leads to a radical modification of the electronic properties of both the support and the supported metal [17][18][19]. Consequently, it is possible to modify the activity and adjust the selectivity of the final catalytic material towards the desired transformation.…”

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confidence: 99%

Co-based heterogeneous catalysts from well-defined α-diimine complexes: Discussing the role of nitrogen

Formenti

Ferretti

Topf

et al. 2017

Journal of Catalysis

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‡ These authors contributed equally to this work.Abstract: Ar-BIANs and related α-diimine Co complexes were wet impregnated onto Vulcan® XC 72 R carbon black powder and used as precursors for the synthesis of heterogeneous supported nanoscale catalysts by pyrolysis under argon at 800 °C. The catalytic materials feature a core-shell structure composed of metallic Co and Co oxides decorated with nitrogen-doped graphitic layers (NGr). These catalysts display high activity in the liquid phase hydrogenation of aromatic nitro compounds (110 °C, 50 bar H2) to give chemoselectively substituted aryl amines. The catalytic activity is closely related to the amount and type of nitrogen atoms in the final catalytic material, which suggests a heterolytic activation of dihydrogen.Keywords: cobalt, hydrogenation, nitro compounds, kinetic, heterolytic activation IntroductionCatalysis is a key-technology for the manufacturing of all kinds of bulk and fine chemical products. It allows for producing chemicals avoiding the formation of undesired and useless stoichiometric side products which leads to additional cost and energy consumption [1][2][3]. Many of the industrially relevant catalytic processes in the fine chemical industry are still based on expensive and rare late transition metals such as Pd, Pt, Rh, Ru and Ir [4,[1][2][3][4][5]. Although these metals exhibit very good catalytic performance for advanced organic substrates, the decreasing availability of these elements requires the development of efficient alternative metal-based catalysts [6]. In this regard, the design of catalytic systems based on abundant and biocompatible metals is an important goal for the implementation and progress of green and sustainable chemistry. Hence, transition metals such as Fe, Co and Cu are ideal candidates, which meet these requirements [7][8][9][10]. As a matter of fact, these elements are among the most abundant metals in the Earth's upper crust, thus being readily accessible [11]. Recently, heteroatom-doped carbon materials attracted major interest in the field of metal supported heterogeneous catalysts for both chemical synthesis [12][13][14] and/or energy-relevant transformations [15,16]. Indeed, doping graphene with heteroatoms such as N, B, P, or S leads to a radical modification of the electronic properties of both the support and the supported metal [17][18][19]. Consequently, it is possible to modify the activity and adjust the selectivity of the final catalytic material towards the desired transformation. Among the various dopants, nitrogen attracted most interest [15,[20][21][22]. and applications of transition metal/N-doped graphene (NGr) based catalytic systems ranges from oxygen reduction reactions (ORR) [23][24][25][26], hydrogen evolving reactions (HER) [27,28], photocatalysis [29,30], oxidation [31][32][33][34][35][36][37][38], and reduction [39][40][41][42][43][44] reactions of organic

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“…The graphene carboxylic acid is used for production of new materials. With graphene's characteristics such as the nanostructural property, electrical conducting and its high mechanical strength, 6 the combination of graphene and metal has a great potential for industrial usage and research fields. Doping or intercalating metal into graphene has been studied because they exhibit unique properties.…”

Section: Introductionmentioning

confidence: 99%

Preparation and Physical Properties of Red-photoluminescent Graphene/Europium(III)/Picolinate

Kim¹,

Lee²,

Kim³

et al. 2010

Bulletin of the Korean Chemical Society

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Novel photoluminescent graphene, graphene/europium/picolinate, was made from the reaction of the graphene carboxylate, europium(III) and α-pyridoin anion in methanol solution. There was evidence on IR spectroscopic data that europium metal was coordinated by graphene carboxylate. The graphene/europium/picolinate materials emitted the red luminescence with main peaks at 609 and 695 nm, when solid sample was excited by an UV light at the wavelength of 254 nm. The surface morphology and physical properties of the graphene/europium/picolinate product have been investigated by IR, PL, SEM, TEM and TGA measurements.

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Transition metal and nitrogen doped carbon nanostructures

Cited by 92 publications

References 179 publications

Carbon Nanotubes Doped with Nitrogen, Pyridine-like Nitrogen Defects, and Transition Metal Atoms

Carbon Nanotubes Doped with Nitrogen, Pyridine-like Nitrogen Defects, and Transition Metal Atoms

Co-based heterogeneous catalysts from well-defined α-diimine complexes: Discussing the role of nitrogen

Preparation and Physical Properties of Red-photoluminescent Graphene/Europium(III)/Picolinate

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