Li containing endohedral SWCNT: DFT study of the structural and electronic properties

Zubieta-López, F.A.; Díaz-Celaya, J.A.; Godavarthi, Srinivas; Falconi, R.; Anota, E. Chigo; Salazar, Μ.; Ortíz‐Chi, Filiberto; Acosta-Alejandro, M.

doi:10.1016/j.diamond.2020.108108

Cited by 12 publications

(2 citation statements)

References 27 publications

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“…8 SWNTs possess high a surface-tovolume ratio, hollow geometry, and ballistic charge conduction, and the effect of gas adsorption on conductivity makes them effective for microelectronic devices 9 for chemical gas sensing applications with high sensitivity and stability, but selectivity and lower recovery are crucial issues. [10][11][12] To tackle these issues, composite and functionalized SWNTs with active species like conducting polymers, 13 metal nanoparticles, 14 metal oxides, 15 nafion, 16 and porphyrins 17,18 have been explored, but these issues remain largely unresolved.…”

Section: Introductionmentioning

confidence: 99%

Multivariate Analysis of a Cobalt Octaethyl Porphyrin-Functionalized SWNT Microsensor Device for Selective and Simultaneous Detection of Multiple Analytes

Shirsat¹,

Bodkhe

Sonawane

et al. 2021

J. Electron. Mater.

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Multivariate analysis is carried out for single-walled carbon nanotubes (SWNTs) functionalized with a cobalt octaethyl porphyrin (CoOEP) chemiresistive sensor device for selective and simultaneous detection of multiple analytes. The chemiresistor was prepared on Si/SiO 2 substrate with photolithographically patterned gold microelectrodes having a 3-µm gap. SWNTs were aligned dielectrophoretically and functionalized with CoOEP by drop-casting. The aligned and CoOEP-functionalized SWNTs were characterized with electrical (I-V method), structural, spectroscopic, and morphological techniques, and sensor performance was investigated in a chemiresistive sensing modality. The fabricated sensor shows response towards acetone, dichloromethane, methyl ethyl ketone, ethanol, and methanol, with a lower detection limit of 5 ppm, which is far below the OSHA permissible exposure limit for each analyte, and demonstrates fast response and recovery. The multivariate analysis viz. principal component analysis and linear discrimination analysis reveals high discriminating capability of SWNTs functionalized with the CoOEP chemiresistive sensor towards these analytes, which could be used as an intelligent electronic nose (E-nose). This type of intelligent E-nose can address the crucial need for monitoring environmental pollution in industries, homes, buildings, etc. Keywords Single-walled carbon nanotubes (SWNTs) • cobalt octaethyl porphyrin (CoOEP) • functionalization • principal component analysis (PCA) • linear discrimination analysis (LDA) • electronic nose (E-nose)

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Section: Introductionmentioning

confidence: 99%

Multivariate Analysis of a Cobalt Octaethyl Porphyrin-Functionalized SWNT Microsensor Device for Selective and Simultaneous Detection of Multiple Analytes

Shirsat¹,

Bodkhe

Sonawane

et al. 2021

J. Electron. Mater.

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“…The presence of defects can create more efficient adsorption centers compared to the surface of a perfect tube. Theoretical calculations show that reversible capacities, exceeding the stoichiometry of LiC2 (>1116 mAh / g), are achievable for materials based on single-walled CNTs, which significantly exceed this indicator for graphite [4,5]. The study by Noh et al [6] on electrode materials based on CNTs is of great interest.…”

Section: Introductionmentioning

confidence: 99%

The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

Созыкин

Бескачко

2022

Lett. Mater.

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Carbon nanotubes (CNTs) still draw great attention of researchers due to their possible use as anodes for lithium-ion batteries. The capacity of the anode for lithium ions is defined by the efficiency of diffusion of these ions to the adsorption centers located on the outer or inner surface of the nanotubes, as well as between the layers of multi-walled nanotubes. The inner surface can be accessed through the open ends of the tubes or defects in their frame. Moreover, the defects create more efficient adsorption sites than the surface of a perfect tube. This work presents the results of the ab-initio modeling of the lithium adsorption on a carbon nanotube (7, 7) with a vacancy-type defect. The simulation was carried out using density functional theory implemented in the SIESTA package. The Ceperley-Alder exchange-correlation functional and the DZP basis set were used. The formation energies of vacancy defects of two types were determined. Additionally, for each vacancy type, the binding energies of lithium atoms adsorbed inside and outside the CNT (7, 7) near the defect were calculated. These binding energies were shown to be up to twice bigger than on a perfect CNT. The enhancing effect of the vacancy on the CNT sorption activity was found to be wide-ranged: it was observed for adsorption sites in the first and second surroundings of the defect and even for sites located on the tube surface opposite to the defect.

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Theory for designing mechanically stable single- and double-walled SiGe nanopeapods

et al. 2021

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Li containing endohedral SWCNT: DFT study of the structural and electronic properties

Cited by 12 publications

References 27 publications

Multivariate Analysis of a Cobalt Octaethyl Porphyrin-Functionalized SWNT Microsensor Device for Selective and Simultaneous Detection of Multiple Analytes

Multivariate Analysis of a Cobalt Octaethyl Porphyrin-Functionalized SWNT Microsensor Device for Selective and Simultaneous Detection of Multiple Analytes

The structure and properties of a carbon nanotube (7, 7) with a vacancy defect

Theory for designing mechanically stable single- and double-walled SiGe nanopeapods

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