DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO

Zhang, Xueli; Gong, Xuedong

doi:10.1007/s00894-015-2778-y

Cited by 10 publications

(4 citation statements)

References 35 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Tubes decorated with a single metal atom or a metal cluster have been studied extensively using computational methods. A number of groups reported computational studies that probed the adsorption mechanism and reactive behavior of gaseous analytes on metal-decorated CNTs − or CNTs decorated with metal nanoparticles (NPs). ,,,− Metal–analyte combinations with higher binding energies, stronger charge transfer, or stronger perturbations in the density-of-states are believed to lead to stronger signals in sensing studies. On the basis of these computational findings, well-informed matching between selectors and CNTs is possible.…”

Section: Introduction and Scopementioning

confidence: 99%

Carbon Nanotube Chemical Sensors

et al. 2018

View full text Add to dashboard Cite

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.

show abstract

Section: Introduction and Scopementioning

confidence: 99%

Carbon Nanotube Chemical Sensors

et al. 2018

View full text Add to dashboard Cite

show abstract

“…After excluding the influence of gas diffusion, we believe that the accelerated growth rate of NCNTs after 30 min was likely due to the synergistic effect of several factors: (a) the growth of NCNTs uplifted nickel nanoparticles (which would be discussed in detail in 3.3), increasing the dispersion of nickel; (b) the growth of NCNTs caused a sharp increase in the surface area of the substrate, resulting in a larger contact surface between acetonitrile and FN and thus, a faster growth rate; (c) the ability of Ni-NCNTs structure to adsorb gas is stronger than pure Ni, and the specific binding between Ni and NCNTs will be analyzed in the subsequent DFT simulation and XPS characterization. When t > 50 min, the cylindrical FN underwent a visible bending.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the binding energy shift is a result of the firm bond of C–Ni. It is worth noting that nickel doping can enhance the ability of carbon nanotubes to adsorb gases, which is quite advantageous for the adsorption of acetonitrile during NCNTs@FN CVD preparation and the adsorption of H 2 by the catalyst during the PS hydrogenation process.…”

Section: Resultsmentioning

confidence: 99%

Mechanism of NCNTs Growth on Foamed Nickel and Thus-Prepared PS Hydrogenation High-Performance Carrier NCNTs@FN

Yan,

Cao,

Cao

et al. 2024

Langmuir

View full text Add to dashboard Cite

Traditional heterogeneous catalysts are affected in the catalytic hydrogenation of PS by the scale effect, viscosity effect, adhesion effect, and conformational effect, resulting in poor activity and stability. Monolithic Pd-CNTs@FN catalysts could eliminate or weaken the impact of these negative effects. We grew nitrogen-doped carbon nanotubes (NCNTs) on monolithicfoamed nickel (FN) and investigate their growth mechanism. Meanwhile, the feasibility of using the NCNTs@FN carrier for PS hydrogenation reaction was also verified. The growth of NCNTs on FN can be divided into 3 stages: initial growth stage, stable growth stage, and supersaturation stage. Finally, a three-layer structure of NCNT layer, dense carbon layer, and FN skeleton is formed. Two types of structures, nickel-doped carbon nanotubes (NiCNTs) and C−Ni alloy, are formed by combining C and Ni, while four nitrogen-doped structures, N PD , N PR , N G , and N O , are formed by C and N. The prepared carrier exhibited an extremely outstanding specific surface area (2.829 × 10 6 cm 2 /g) and strength (no NCNTs falling off after 24 h 500 rpm agitation), as well as high catalytic activity for PS hydrogenation after loaded with Pd (2.13 ± 0.95 nm), with a TOF of up to 27.6 g PS /(g Pd •h). After 8 repetitions of the catalyst, there was no significant decrease in activity. This proves the excellent performance of Pd-NCNTs@FN in polymer hydrogenation reactions, laying a solid foundation for further research on the mechanism of NCNTs promoting PS hydrogenation and regulating the growth of NCNTs.

show abstract

“…While the basis set of 6-31G(d,p) was utilized or the C, O and H atoms, the LANL2DZ basis set was used for Pd atoms. 6-31G(d,p) basis set for C, H and O atoms [37][38][39] and LANL2DZ basis set for metal atoms including Pd atom [38,40,41] are widely used in the literature. In addition, Yu et al [39] proved that the results obtained by using 6-31G(d,p) basis set for the fenton reaction on the rGo-4-PP-Nc structure were in agreement with the experimental data.…”

Section: Methodsmentioning

confidence: 99%

Formaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure

Yüksel

Köse²,

Fellah³

2023

Period. Polytech. Chem. Eng.

View full text Add to dashboard Cite

The sensing of formaldehyde, one of the volatile organic compounds used in chemical processes, is very important. In this study, the adsorption and sensing of formaldehyde molecule on Pd4 nanocluster decorated carbon nanotube (Pd4-CNT) was investigated by using DFT method. The WB97XD hybrid method was used in DFT calculations. The adsorption energy value was calculated as −8.1 kJ/mol. This low adsorption energy confirms the very short recovery time and the predominance of weak interactions. There was a decrease of approximately 20% in the HOMO-LUMO gap after the interaction. This result shows that the Pd4-CNT can be used as a sensor at room temperature.

show abstract

DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO

Cited by 10 publications

References 35 publications

Carbon Nanotube Chemical Sensors

Carbon Nanotube Chemical Sensors

Mechanism of NCNTs Growth on Foamed Nickel and Thus-Prepared PS Hydrogenation High-Performance Carrier NCNTs@FN

Formaldehyde Adsorption and Sensing: A Density Functional Theory Study on Pd4 Nanocluster Decorated CNT Structure

Contact Info

Product

Resources

About