The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species

Kroes, Jaap; Pietrucci, Fabio; Chikkadi, Kiran; Roman, Cosmin; Hierold, Christofer; Andreoni, Wanda

doi:10.1063/1.4940422

Cited by 14 publications

(15 citation statements)

References 45 publications

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“…Our results are consistent with those of Peng et al [15]. In a more recent study by Kroes et al [36], the optimal geometry is different so that the NO 3 molecule has moved a bit from the top configuration.…”

Section: A Semiconducting Cnts With No 3 Moleculessupporting

confidence: 93%

“…The distance between the CNT and the NO 3 molecule d CNT−NO 3 is defined as a distance between the nitrogen atom and the carbon atom to which the NO 3 molecule binds. With the van der Waals correction, the distance between the NO 3 molecule and the (10,0) CNT is 3.09 Å, in agreement with Kroes et al [36]. This value is significantly larger than the distance 2.87 Å calculated with a local spindensity approximation (LSDA) [15].…”

Section: A Semiconducting Cnts With No 3 Moleculessupporting

confidence: 88%

“…(1) is −0.80 eV, in good agreement with the value found in Ref. [36]. The band structures and densities of states (DOSs) of pristine and NO 3 -doped (10,0) CNTs are shown in Figs.…”

Section: A Semiconducting Cnts With No 3 Moleculessupporting

confidence: 88%

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Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances

et al. 2018

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The conductivity of carbon-nanotube (CNT) networks can be improved markedly by doping with nitric acid. In the present work, CNTs and junctions of CNTs functionalized with NO 3 molecules are investigated to understand the microscopic mechanism of nitric acid doping. According to our density-functional-theory band-structure calculations, there is charge transfer from the CNT to adsorbed molecules indicating p-type doping. The average doping efficiency of the NO 3 molecules is higher if the NO 3 molecules form complexes with water molecules. In addition to electron transport along individual CNTs, we also study electron transport between different types (metallic, semiconducting) of CNTs. Reflecting the differences in the electronic structures of semiconducting and metallic CNTs, we find that in addition to turning semiconducting CNTs metallic, doping further increases electron transport most efficiently along semiconducting CNTs as well as through the junctions between them.

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Section: A Semiconducting Cnts With No 3 Moleculessupporting

confidence: 93%

Section: A Semiconducting Cnts With No 3 Moleculessupporting

confidence: 88%

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Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances

et al. 2018

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“…The H‐complex intermediate is formed by hydrogen bonding between N 2 O 4 and the surface hydroxy group (‐OH) of catalyst. This intermediate can generate the nitronium ions (NO 2 + ) complexe by releasing nitrous acid (HNO 2 ), and the aromatic ring is easily attacked by the NO 2 + complexe by electrophilic reaction . The formed HNO 2 quickly decomposes to NO, NO 2 , and water …”

Section: Resultsmentioning

confidence: 99%

Highly selective preparation of valuable dinitronaphthalene from catalytic nitration of 1‐nitronaphthalene with NO₂ over HY zeolite

et al. 2018

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In this work, a simple method for the highly selective preparation of valuable dinitronaphthalene from 1-nitronaphthalene employing NO 2 as a nitrating agent has been developed. The results demonstrated that HY zeolite as an eco-friendly and stable catalyst exhibits good catalytic performances. The total selectivity to valuable dinitronaphthalene compounds including 1,5-, 1,4-, and 1,3-dinitronaphthalene can reach 87.6 % in our present nitration reaction. Meanwhile, the physico-chemical properties of catalysts were characterized by XRD, FTIR, TG/DTG, BET, and NH 3 -TPD, and the probable nitration reaction mechanism was also suggested in this paper. The present nitration process seems to be a mild, eco-friendly, and economical route for the preparation of valuable dinitronaphthalene compounds.

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“…[9][10][11][12][13] Still, the precise structure and composition of SWCNTs after O 2 exposure remains the subject of much debate. 8,[10][11][12][13][14][15][16][17][18][19][20] From the experimental viewpoint, this is in part due to impurities, mixed metallicity samples, sample inhomogeneities, and differences between the experimental protocols and physical/chemical conditions used. As a result, discrepancies exist in the literature regarding the impact of vacancy oxidation on the electronic, transport and optical properties of carbon allotropes.…”

Section: Introductionmentioning

confidence: 99%

Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes

et al. 2016

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Pristine single-walled carbon nanotubes (SWCNTs) are rather inert to O 2 and N 2 , which for low doses chemisorb only on defect sites or vacancies of the SWCNTs at the ppm level. However, very low doping has a major effect on the electronic properties and conductivity of the SWCNTs. Already at low O 2 doses (80 L), the X-ray photoelectron spectroscopy (XPS) O 1s signal becomes saturated, indicating nearly all the SWCNT's vacancies have been oxidized. As a result, probing vacancy oxidation on SWCNTs via XPS yields spectra with rather low signal-to-noise ratios, even for metallicity-sorted SWCNTs. We show that, even under these conditions, the first principles density functional theory calculated Kohn-Sham O 1s binding energies may be used to assign the XPS O 1s spectra for oxidized vacancies on SWCNTs into its individual components. This allows one to determine the specific functional groups or bonding environments measured. We find the XPS O 1s signal is mostly due to three O-containing functional groups on SWCNT vacancies: epoxy (C 2 >O), carbonyl (C 2 >C=O), and ketene (C=C=O), as ordered by abundance. Upon oxidation of nearly all the SWCNT's vacancies, the central peak's intensity for the metallic SWCNT sample is 60% greater than for the semiconducting SWCNT sample. This suggests a greater abundance of O-containing defect structures on the metallic SWCNT sample. For both metallic and semiconducting SWCNTs, we find O 2 does not contribute to the measured XPS O 1s spectra.

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The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species

Cited by 14 publications

References 45 publications

Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances

Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances

Highly selective preparation of valuable dinitronaphthalene from catalytic nitration of 1‐nitronaphthalene with NO₂ over HY zeolite

Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes

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The response of single-walled carbon nanotubes to NO2 and the search for a long-living adsorbed species

Cited by 14 publications

References 45 publications

Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances

Electronic Transport Properties of Carbon-Nanotube Networks: The Effect of Nitrate Doping on Intratube and Intertube Conductances

Highly selective preparation of valuable dinitronaphthalene from catalytic nitration of 1‐nitronaphthalene with NO2 over HY zeolite

Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes

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Highly selective preparation of valuable dinitronaphthalene from catalytic nitration of 1‐nitronaphthalene with NO₂ over HY zeolite