Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO

Demir, Selin; Fellah, Mehmet Ferdi

doi:10.1016/j.susc.2020.121689

Cited by 33 publications

(13 citation statements)

References 70 publications

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“…To obtain a deep insight into interaction between gas molecules and C 18 nanocluster, we have listed calculated value of E HOMO , E LUMO , E F , ΔE F, E G and ΔE G, which are listed in Table 2. [37][38][39][40][41][42][43][44] We have also analysed the DOS spectra for gas molecules adsorbed C 18 nanocluster and compared it with the pristine C 18 nanocluster (see Figure 5). [37][38][39][40][41][42][43][44] After CO adsorption E G decreases by 5.93 % as compared to pristine C 18 nanocluster which is in agreement with the conclusion drawn from the DOS spectrum (See Figure 5(a)).…”

Section: Electronic Properties Of Co No and Nh 3 Adsorbed C 18 Nanoclustermentioning

confidence: 99%

“…[37][38][39][40][41][42][43][44] We have also analysed the DOS spectra for gas molecules adsorbed C 18 nanocluster and compared it with the pristine C 18 nanocluster (see Figure 5). [37][38][39][40][41][42][43][44] After CO adsorption E G decreases by 5.93 % as compared to pristine C 18 nanocluster which is in agreement with the conclusion drawn from the DOS spectrum (See Figure 5(a)). From the DOS spectra and Table 2, one can observe the change in Fermi energy and consequent shifting in the corresponding Fermi level.…”

Section: Electronic Properties Of Co No and Nh 3 Adsorbed C 18 Nanoclustermentioning

confidence: 99%

“…After NH 3 adsorption, the Fermi ChemistrySelect energy increases by 10.11 %. Figures 6(a and b) present HOMO and LUMO electron densities [37][38][39][40][41][42][43][44] after CO adsorption over C 18 nanocluster, which clearly show the localization of the HOMO electron density on the CO gas molecule and between the gas molecule and C 18 nanocluster and localization of the LUMO electron density between nearest gas adsorbed carbon of C 18 nanocluster and its neighbouring carbon atom. Figure 7(a, b, c and d) represents α-HOMO, α-LUMO, β-HOMO and β-LUMO electron densities, respectively for NO adsorbed C 18 nanocluster.…”

Section: Electronic Properties Of Co No and Nh 3 Adsorbed C 18 Nanoclustermentioning

confidence: 99%

“…The molecular electrostatic potential (MEP) which shows positive, neutral and negative electrostatics potential regions as well as molecular size and shape is a powerful tool to understand the interaction between gas molecules and C 18 nanocluster. [37,[41][42][43][44] According to standards, the blue, green and red parts show positive, neutral and negative electrostatics potential regions, respectively. Therefore, red and blue regions show the electrophilic activity with excessive electrons where positively charged particles bind strongly and nucleophilic activity with deficiency of the electrons where negative charged particles bind strongly, respectively.…”

Section: Molecular Electrostatic Potential (Mep) Analysismentioning

confidence: 99%

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An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

et al. 2022

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Understanding the interaction mechanism of CO, NO, and NH 3 gas molecules with cyclo [18]carbon (C 18 nanocluster) is important in developing C 18 nanocluster based sensors for hazardous gas detection. In this work, the adsorption performance of these gases with C 18 nanocluster was investigated using density functional theory (DFT) calculation. We have analyzed structural, electronic and sensing properties of C 18 along with Raman spectra to understand the sensing behaviour. We observed that the CO and NO molecules show chemisorption whereas NH 3 molecule shows physisorption towards C 18 nanocluster. The decrement of HOMO-LUMO gap after adsorption shows increment in conductivity, which is a good sign for sensor application. The fast recovery time of C 18 nanocluster (nanosecond to femtosecond) for CO and NO adsorption makes it portable and its abundance in nature as low-cost gas sensors. In a nutshell, the analysis of adsorption and electronic properties suggest that the C 18 nanocluster can be used as the ultrafast hazardous gas sensor.

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Section: Electronic Properties Of Co No and Nh 3 Adsorbed C 18 Nanoclustermentioning

confidence: 99%

Section: Electronic Properties Of Co No and Nh 3 Adsorbed C 18 Nanoclustermentioning

confidence: 99%

Section: Electronic Properties Of Co No and Nh 3 Adsorbed C 18 Nanoclustermentioning

confidence: 99%

Section: Molecular Electrostatic Potential (Mep) Analysismentioning

confidence: 99%

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An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

et al. 2022

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“…The NO adsorption energy on Al-doped SWCNTs (−1.57 eV) was high compared to pristine SWCNT (−0.09 eV). In another study, the NO molecule interaction on Ni-, Pd-, and Pt-doped SWCNTs, employing the WB97XD functional, was analyzed [ 119 ]. The calculated adsorption energy values were −2.47, −3.58, and −3.56 eV for Ni-, Pd-, and Pt-doped SWCNTs, respectively.…”

Section: Theoretical Studiesmentioning

confidence: 99%

Role of Defect Engineering and Surface Functionalization in the Design of Carbon Nanotube-Based Nitrogen Oxide Sensors

Valdés-Madrigal

Montejo‐Alvaro

Cernas-Ruiz

et al. 2021

IJMS

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Nitrogen oxides (NOx) are among the main atmospheric pollutants; therefore, it is important to monitor and detect their presence in the atmosphere. To this end, low-dimensional carbon structures have been widely used as NOx sensors for their outstanding properties. In particular, carbon nanotubes (CNTs) have been widely used as toxic-gas sensors owing to their high specific surface area and excellent mechanical properties. Although pristine CNTs have shown promising performance for NOx detection, several strategies have been developed such as surface functionalization and defect engineering to improve the NOx sensing of pristine CNT-based sensors. Through these strategies, the sensing properties of modified CNTs toward NOx gases have been substantially improved. Therefore, in this review, we have analyzed the defect engineering and surface functionalization strategies used in the last decade to modify the sensitivity and the selectivity of CNTs to NOx. First, the different types of surface functionalization and defect engineering were reviewed. Thereafter, we analyzed experimental, theoretical, and coupled experimental–theoretical studies on CNTs modified through surface functionalization and defect engineering to improve the sensitivity and selectivity to NOx. Finally, we presented the conclusions and the future directions of modified CNTs as NOx sensors.

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Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide‐Supported Metal Nanoclusters: A Case of NO on Ni/Al₂O₃

Magkoev,

Men,

Behjatmanesh‐Ardakani

et al. 2024

Surface & Interface Analysis

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It is demonstrated by means of ultra high vacuum (UHV) surface‐sensitive techniques and periodic density functional theory (DFT) calculations that the electronic and NO− adsorption properties of nanosized Ni clusters deposited onto the α‐Al2O3 (0001) surface significantly depend upon the size of the cluster. The properties of the Ni cluster of the size of 2 nm and lower are predominantly determined by the formation of the Ni/Al2O3 interface bond notably polarized towards the oxide. As a result, the metal cluster acquires a net positive charge manifested by the bond strengthening of adsorbed NO compared to the bulk Ni substrate. With the increasing size of the cluster, the Ni/Al2O3 interfacial bond depolarizes due to the growing of lateral Ni–Ni interaction. With a mean coverage of Ni on the alumina surface exceeding 0.25 equivalent monolayers, their properties in terms of adsorption behavior of NO resemble those that are characteristic for the bulk Ni substrate. Such a size dependence offers an opportunity to tune the properties of metal clusters and the metal/oxide system as a whole, for example, to achieve the required electronic and adsorption‐reaction properties.

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Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO

Cited by 33 publications

References 70 publications

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

Role of Defect Engineering and Surface Functionalization in the Design of Carbon Nanotube-Based Nitrogen Oxide Sensors

Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide‐Supported Metal Nanoclusters: A Case of NO on Ni/Al₂O₃

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Carbon nanotubes doped with Ni, Pd and Pt: A density functional theory study of adsorption and sensing NO

Cited by 33 publications

References 70 publications

An Ab‐initio Study of the C18 nanocluster for Hazardous Gas Sensor Application

An Ab‐initio Study of the C18 nanocluster for Hazardous Gas Sensor Application

Role of Defect Engineering and Surface Functionalization in the Design of Carbon Nanotube-Based Nitrogen Oxide Sensors

Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide‐Supported Metal Nanoclusters: A Case of NO on Ni/Al2O3

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Product

Resources

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An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

An Ab‐initio Study of the C₁₈ nanocluster for Hazardous Gas Sensor Application

Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide‐Supported Metal Nanoclusters: A Case of NO on Ni/Al₂O₃