Nitrogen-doped (6,0) carbon nanotubes: A comparative DFT study based on surface reactivity descriptors

Computational and Theoretical Chemistry - Tập 1015 - Trang 1-7 - 2013
Mehdi D. Esrafili1
1Laboratory of Theoretical Chemistry, Department of Chemistry, University of Maragheh, P.O. Box 5513864596, Maragheh, Iran

Tóm tắt

Từ khóa


Tài liệu tham khảo

Iijima, 1991, Helical microtubules of graphitic carbon, Nature, 354, 56, 10.1038/354056a0

Saha, 2012, Open and capped (5,5) armchair SWCNTs: a comparative study of DFT-based reactivity descriptors, Chem. Phys. Lett., 541, 85, 10.1016/j.cplett.2012.05.050

Nojeh, 2003, A carbon nanotube cross structure as a nanoscale quantum device, Nano Lett., 3, 1187, 10.1021/nl034278b

Luo, 2008, Flexible carbon nanotube−polymer composite films with high conductivity and super hydrophobicity made by solution process, Nano Lett., 8, 4454, 10.1021/nl802411d

Guo, 2004, Polyacrylonitrile single-walled carbon nanotube composite fibers, Adv. Mater, 16, 58, 10.1002/adma.200305456

Chen, 2009, Glucose biosensor based on multiwalled carbon nanotubes grown directly on Si, Carbon, 47, 3106, 10.1016/j.carbon.2009.07.029

Castro, 2009, Carbon nanotubes/poly(ε-caprolactone) composite vapour sensors, Carbon, 47, 1930, 10.1016/j.carbon.2009.03.037

Khorrampour, 2009, Density functional theory study of atomic oxygen, O2 and O3 adsorptions on the H-capped (5,0) single-walled carbon nanotube, Physica E, 41, 1373, 10.1016/j.physe.2009.02.022

Arranz-Andres, 2008, Enhanced device performance using different carbon nanotube types in polymer photovoltaic devices, Carbon, 46, 2067, 10.1016/j.carbon.2008.08.027

Hino, 2006, Dye-sensitized solar cell with single-walled carbon nanotube thin film prepared by an electrolytic micelle disruption method as the counterelectrode, Fullerenes Nanotubes Carbon Nanostruct., 14, 607, 10.1080/15363830600812183

Curran, 2009, Electrical transport measurements of highly conductive carbon nanotube/poly(bisphenol A carbonate) composite, J. Appl. Phys., 105, 073711, 10.1063/1.3073938

Eom, 2006, Electronic structure of defects and quantum transport in carbon nanotubes, Physica B, 376–377, 7, 10.1016/j.physb.2005.12.005

Duesberg, 2006, Ways towards the scaleable integration of carbon nanotubes into silicon based technology, Diam. Rel. Mater., 13, 354, 10.1016/j.diamond.2003.10.021

Dresselhaus, 2001

Peng, 2003, Ab initio study of doped carbon nanotube sensors, Nano Lett., 3, 513, 10.1021/nl034064u

Talla, 2012, Ab initio simulations of doped single-walled carbon nanotube sensors, Chem. Phys., 392, 71, 10.1016/j.chemphys.2011.10.014

Konstantinova, 2006, Electronic and elastic properties of two-dimensional carbon planes, Phys. Rev. B, 74, 035417, 10.1103/PhysRevB.74.035417

Wang, 2012, Review on recent progress in nitrogen-doped graphene: synthesis, characterization, and its potential applications, ACS Catal., 2, 781, 10.1021/cs200652y

Xu, 2010, Nitrogen-doped carbon nanotubes: high electrocatalytic activity toward the oxidation of hydrogen peroxide and its application for biosensing, ACS Nano, 4, 4292, 10.1021/nn1010057

Yang, 2005, Dual Raman features of double coaxial carbon nanotubes with N-doped and B-doped multiwalls, Nano Lett., 5, 2465, 10.1021/nl051779j

Jang, 2004, Structural study of nitrogen-doped effects in bamboo-shaped multiwalled carbon nanotubes, Appl. Phys. Lett., 84, 2877, 10.1063/1.1697624

Wang, 2011, Nitrogen-promoted self-assembly of N-doped carbon nanotubes and their intrinsic catalysis for oxygen reduction in fuel cells, ACS Nano, 5, 1677, 10.1021/nn1030127

Ayala, 2010, The doping of carbon nanotubes with nitrogen and their potential applications, Carbon, 48, 575, 10.1016/j.carbon.2009.10.009

Terrones, 2004, New direction in nanotube science, Mater. Today, 7, 30, 10.1016/S1369-7021(04)00447-X

Gong, 2009, Nitrogen-doped carbon nanotube arrays with high electrocatalytic activity for oxygen reduction, Science, 323, 760, 10.1126/science.1168049

Qu, 2010, Nitrogen-doped graphene as efficient metal-free electrocatalyst for oxygen reduction in fuel cells, ACS Nano, 4, 1321, 10.1021/nn901850u

Chen, 2010, Nitrogen doped carbon nanotubes and their impact on the oxygen reduction reaction in fuel cells, Carbon, 48, 3057, 10.1016/j.carbon.2010.04.038

Wei, 2000, Catalytic activity for oxygen reduction reaction of catalysts consisting of carbon, nitrogen and cobalt, J. New Mater. Electrochem. Syst., 3, 121

Ledoux, 2003, New catalytic phenomena on nanostructured (fibers and tubes) catalysts, J. Catal., 216, 333, 10.1016/S0021-9517(02)00108-2

Zhang, 2012, Potential dependent and structural selectivity of the oxygen reduction reaction on nitrogen-doped carbon nanotubes: a density functional theory study, Phys. Chem. Chem. Phys., 14, 11715, 10.1039/c2cp40087a

Yu, 2010, Highly efficient metal-free growth of nitrogen-doped single-walled carbon nanotubes on plasma-etched substrates for oxygen reduction, J. Am. Chem. Soc., 132, 15127, 10.1021/ja105617z

Kundu, 2009, Electrocatalytic activity and stability of nitrogen-containing carbon nanotubes in the oxygen reduction reaction, J. Phys. Chem. C, 113, 14302, 10.1021/jp811320d

Chen, 2009, Highly active nitrogen-doped carbon nanotubes for oxygen reduction reaction in fuel cell applications, J. Phys. Chem. C, 113, 21008, 10.1021/jp908067v

Hu, 2010, Adsorption and activation of O2 on nitrogen-doped carbon nanotubes, J. Phys. Chem. C, 114, 9603, 10.1021/jp1000013

Zhang, 2011, Mechanisms of oxygen reduction reaction on nitrogen-doped graphene for fuel cells, J. Phys. Chem. C, 115, 11170, 10.1021/jp201991j

Bulat, 2010, Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies, J. Mol. Model., 16, 1679, 10.1007/s00894-010-0692-x

Sjoberg, 1990, Average local ionization energies on the molecular surfaces of aromatic systems as guides to chemical reactivity, Can. J. Chem., 68, 1440, 10.1139/v90-220

Politzer, 2010, Average local ionization energy: a review, J. Mol. Model., 16, 1731, 10.1007/s00894-010-0709-5

Politzer, 1996

Bader, 1987, Properties of atoms in molecules: atomic volumes, J. Am. Chem. Soc., 109, 7968, 10.1021/ja00260a006

Murray, 2008, Blue shifts vs red shifts in σ-hole bonding, J. Mol. Model., 14, 699, 10.1007/s00894-008-0307-y

Esrafili, 2012, A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in F–Ar–X⋯NCY complexes (X=Cl, Br and Y=H, F, Cl, Br, OH, NH2, CH3 and CN), Comp. Theor. Chem., 997, 77, 10.1016/j.comptc.2012.07.038

Esrafili, 2012, Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis, J. Mol. Model., 18, 5005, 10.1007/s00894-012-1496-y

Politzer, 2010, Molecular surface electrostatic potentials in relation to noncovalent interactions in biological systems, Int. J. Quantum Chem., 85, 676, 10.1002/qua.1706

Brinck, 1992, Quantitative determination of the total local polarity (charge separation) in molecules, Mol. Phys., 76, 609, 10.1080/00268979200101561

Schmidt, 1993, General atomic and molecular electronic structure system, J. Comput. Chem., 14, 1347, 10.1002/jcc.540141112

Chunming, 1993, Experimental realization of the covalent solid carbon nitride, Science, 261, 334, 10.1126/science.261.5119.334

Zhao, 2003, Electronic structure of short carbon nanobells, Mod. Phys. Lett., 9, 375, 10.1142/S0217984903005275

Yang, 2010, First principles studies of nitrogen doped carbon nanotubes for dioxygen reduction, J. Phys. Chem. C, 114, 3371, 10.1021/jp909267x

Matter, 2006, Non-metal catalysts for dioxygen reduction in an acidic electrolyte, Catal. Lett., 109, 115, 10.1007/s10562-006-0067-1

Zhao, 2004, Electronic properties of carbon nanotubes with covalent sidewall functionalization, J. Phys. Chem. B, 108, 4227, 10.1021/jp036814u

Okada, 2007, Electronic structures of finite-length carbon nanotubes: crossover from fullerenes to nanotubes, Nano, 2, 51, 10.1142/S1793292007000349

Zurek, 2008, Determining the diameter of functionalized single-walled carbon nanotubes with 13C NMR: a theoretical study, J. Phys. Chem. C, 112, 9267, 10.1021/jp800873c

Politzer, 2005, Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes, J. Mol. Model., 11, 1, 10.1007/s00894-004-0202-0

Peralta-Inga, 2003, Characterization of surface electrostatic potentials of some (5,5) and (n,1) carbon and boron/nitrogen model nanotubes, Nano Lett., 3, 21, 10.1021/nl020222q

Esrafili, 2013, A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies, J. Mol. Model., 10.1007/s00894-013-1787-y

Dinadayalane, 2010, Reactivities of sites on (5,5) single-walled carbon nanotubes with and without a stone-wales defect, J. Chem. Theory Comput., 6, 1351, 10.1021/ct900669t

Saha, 2012, Surface reactivity for chlorination on chlorinated (5,5) armchair SWCNT: a computational approach, J. Phys. Chem. C, 116, 22399, 10.1021/jp307090t

Schweitzer, 2003, Physical mechanisms of generation and deactivation of singlet oxygen, Chem. Rev., 103, 1685, 10.1021/cr010371d

Duer, 2002

Penner, 2003, A solid-state nitrogen-15 NMR and ab initio study of nitrobenzenes, J. Org. Chem., 68, 4258, 10.1021/jo0207372

Padmanabhan, 2005, Molecular structure, reactivity, and toxicity of the complete series of chlorinated benzenes, J. Phys. Chem. A, 109, 11043, 10.1021/jp0538621