Computational study of Al- or P-doped single-walled carbon nanotubes as NH3 and NO2 sensors

Azizi, Khaled; Karimpanah, Mohammad

doi:10.1016/j.apsusc.2013.07.146

Cited by 35 publications

(13 citation statements)

References 43 publications

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“…In Figure , the PB charge transfer between adsorbates and nanotubes and the adsorbates' dipole moments obtained from AIM analysis in combination with our generalized local dipole scheme are depicted. The partial charges show fairly little charge transfer from the

{NH}_{3}

to the nanotube, in agreement with the literature . The local dipole moment of the

{NH}_{3}

molecule does not change for different tube chiralities (1.69 D) and is a little larger than the dipole moment for an isolated

{NH}_{3}

molecule (1.48 D, see Table S1 in the Supporting Information).…”

Section: Resultssupporting

confidence: 88%

Modeling adsorbate‐induced property changes of carbon nanotubes

et al. 2017

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Because of their potential for chemical functionalization, carbon nanotubes (CNTs) are promising candidates for the development of devices such as nanoscale sensors or transistors with novel gating mechanisms. However, the mechanisms underlying the property changes due to functionalization of CNTs still remain subject to debate. Our goal is to reliably model one possible mechanism for such chemical gating: adsorption directly on the nanotubes. Within a Kohn-Sham density functional theory framework, such systems would ideally be described using periodic boundary conditions. Truncating the tube and saturating the edges in practice often offers a broader selection of approximate exchange-correlation functionals and analysis methods. By comparing the two approaches systematically for NH and NO adsorbates on semiconducting and metallic CNTs, we find that while structural properties are less sensitive to the details of the model, local properties of the adsorbate may be as sensitive to truncation as they are to the choice of exchange-correlation functional, and are similarly challenging to compute as adsorption energies. This suggests that these adsorbate effects are nonlocal. © 2017 Wiley Periodicals, Inc.

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{NH}_{3}

to the nanotube, in agreement with the literature . The local dipole moment of the

{NH}_{3}

molecule does not change for different tube chiralities (1.69 D) and is a little larger than the dipole moment for an isolated

{NH}_{3}

molecule (1.48 D, see Table S1 in the Supporting Information).…”

Section: Resultssupporting

confidence: 88%

Modeling adsorbate‐induced property changes of carbon nanotubes

et al. 2017

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“…The bond length between Al─C3 and Al─C4 atoms reached 1.908 and 1.841 Å, respectively. The calculation results were similar to that of other research [17,32,33].…”

Section: Structural Parameters Of Intrinsic Al-swcntssupporting

confidence: 89%

Application of CNTs Gas Sensor in Online Monitoring of SF6 Insulated Equipment

Zhang¹,

Xiao²,

Tang³

et al. 2017

Nanomaterials Based Gas Sensors for SF6 Decomposition Components Detection

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The detection and analysis of SF 6 decomposition components are of great significance in online condition assessment and fault diagnosis of GIS. Considering the shortcomings of general detection methods, carbon nanotubes (CNTs) gas sensor was studied to detect the SF 6 decomposition components because of its advantages in large surface activity and abundant pore structure, et al. The large surface area has a strong adsorption and desorption capacity. In this chapter, SF 6 decomposed gases, namely SO 2 F 2 , SOF 2 , SO 2 , H 2 S and CF 4 are chosen as probe gases because they are the main by-products in the decomposition of SF 6 under partial density (PD). First, the properties and preparation methods of CNTs are introduced to verify the advantages of CNTs for SF 6 decomposition components detection. Then, both theoretical calculation and sensing experiment were adopted to study the microadsorption mechanism and macrogas-sensing properties. Based on the intrinsic CNTs, study for SF 6 decomposition components adsorption, Pd, Ni, Al, Pt and Au metal doping CNTs and plasma-modified CNTs are discussed in order to enhance the gas sensing and selectivity of CNTs.

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“…Intrinsic doping of nanotubes with heteroatoms can be used to increase the sensitivity and selectivity of the CNTs toward electron-accepting or -donating analytes. Accordingly, n-type dopants like nitrogen, − phosphorus, and sulfur deliver higher binding energies and stronger charge transfer between electron-accepting analytes like NO 2 and the CNT. Similarly, p-type dopants like boron ,,− and aluminum ,,,, show strong binding with electron-donating analytes like NH 3 , formaldehyde, cyanides, or hydrogen halides.…”

Section: Introduction and Scopementioning

confidence: 99%

Carbon Nanotube Chemical Sensors

et al. 2018

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Carbon nanotubes (CNTs) promise to advance a number of real-world technologies. Of these applications, they are particularly attractive for uses in chemical sensors for environmental and health monitoring. However, chemical sensors based on CNTs are often lacking in selectivity, and the elucidation of their sensing mechanisms remains challenging. This review is a comprehensive description of the parameters that give rise to the sensing capabilities of CNT-based sensors and the application of CNT-based devices in chemical sensing. This review begins with the discussion of the sensing mechanisms in CNT-based devices, the chemical methods of CNT functionalization, architectures of sensors, performance parameters, and theoretical models used to describe CNT sensors. It then discusses the expansive applications of CNT-based sensors to multiple areas including environmental monitoring, food and agriculture applications, biological sensors, and national security. The discussion of each analyte focuses on the strategies used to impart selectivity and the molecular interactions between the selector and the analyte. Finally, the review concludes with a brief outlook over future developments in the field of chemical sensors and their prospects for commercialization.

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Computational study of Al- or P-doped single-walled carbon nanotubes as NH3 and NO2 sensors

Cited by 35 publications

References 43 publications

Modeling adsorbate‐induced property changes of carbon nanotubes

Modeling adsorbate‐induced property changes of carbon nanotubes

Application of CNTs Gas Sensor in Online Monitoring of SF6 Insulated Equipment

Carbon Nanotube Chemical Sensors

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