Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials

Tabtimsai, Chanukorn; Rakrai, Wandee; Phalinyot, Suphawarat; Wanno, Banchob

doi:10.1007/s00894-020-04457-7

Cited by 8 publications

(4 citation statements)

References 56 publications

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“…A wellknown case of this type of structure is pyridine-type nitrogen doping. It has been reported that defect engineering substantially modifies the electronic and structural properties of pristine CNTs, which causes a substantial improvement in the reactivity of CNT [66][67][68][69]. More recently, defect engineering has become an important method to modify the properties of CNTs [64,65].…”

Section: Surface Functionalization and Defect Engineering On Cntsmentioning

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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Section: Surface Functionalization and Defect Engineering On Cntsmentioning

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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“…Single-walled carbon nanotubes (CNTs) are often used as adsorbents to adsorb certain harmful gases due to their unique tubular structures, huge effective surfaces, high thermal stability and high chemical stability (Li et al, 2018;Poudel and Li, 2018). However, the pristine CNTs have some disadvantages of few detection gas types, poor recovery performance, low sensitivity, and poor selectivity (Tabtimsai et al, 2020). Therefore, a variety of methods have been proposed to improve the adsorption performance of CNTs, mainly including functional group modification (Guo et al, 2021;Lim et al, 2021), metal doping (Zhou X. et al, 2010;Cui et al, 2018), non-metal doping (Esrafili and Heydari, 2019;Liu et al, 2019), plasma treatment (Babu et al, 2013;Cui et al, 2020;Sun et al, 2021), molecular sieve treatment, and so on (Niimura et al, 2012;Hou et al, 2018).…”

Section: Introductionmentioning

confidence: 99%

“…Due to the strong coordination interaction between nitrogen atoms and many metal atoms (Wang H. et al, 2021;) N x (x = 3 or 4) groups have been introduced into the surfaces of CNTs to stabilize the adsorption of metal atoms (Feng et al, 2010). The doping of N atoms in CNTs will also introduce novel states near the Fermi level, thus improving the adsorption selectivity and sensitivity of CNTs to gas molecules (Zhou Y. et al, 2010;Gao et al, 2018;Tabtimsai et al, 2020). Hence, the combination of the electron-donating properties of noble metals and electron-attracting properties of N x groups will result in significant electron localization, which is helpful to promote the stable chemisorption behavior of gas molecules on the surfaces of CNTs (Peng and Cho, 2003;Li et al, 2009).…”

Section: Introductionmentioning

confidence: 99%

Effective Air Purification via Pt-Decorated N3-CNT Adsorbent

et al. 2022

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Effectively removal of air pollutants using adsorbents is one of the most important methods to purify the air. In this work, we proposed for the first time that PtN3-CNT is an effective adsorbent for air purification. Its air purification performance was studied by calculating the adsorption behaviors and electronic structures of 12 gas molecules, including the main components of air (N2, O2, H2O, CO2) and the most common air pollutants (NO, NO2, SO3, SO2, CO, O3, NH3, H2S), on the surface of PtN3-CNT using first-principles calculations. The results showed that these gases were adsorbed stably via the coordination between Pt and the coordinated atoms (C, N, O, and S atoms) in the gas molecules, and the adsorption energies vary in the range of −0.81∼−4.28 eV. The obvious chemical interactions between PtN3-CNT and the adsorbed gas molecules are mainly determined by the apparent overlaps between the Pt 5d orbitals and the outmost p orbitals of the coordination atoms. PtN3-CNT has strong adsorption capacity for the toxic gas molecules, while relatively weaker adsorption performance for the main components of the air except oxygen. The recovery time of each adsorbed molecule calculated at different temperatures showed that, CO2, H2O, and N2 can be desorbed gradually at 298∼498 K, while the toxic gases are always adsorbed stably on the surface of PtN3-CNT. Considering the excellent thermal stability of PtN3-CNT at up to 1000 K proved by AIMD, PtN3-CNT is very suitable to act as an adsorbent to remove toxic gases to achieve the purpose of air purification. Our findings in this report would be beneficial for exploiting possible carbon-based air purification adsorbents with excellent adsorbing ability and good recovery performance.

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“…Therefore, it is very important to identify this dangerous gas, which has rarely been addressed. The large surface area of nanostructures is highly susceptible to the adsorption of gas molecules, for example, the graphene nanoplate has been used as a sensor to adsorb many hazardous gases [2,3]. In addition, the electronic properties of this nanostructure are sensitive toward the presence of chemical vapors, which is the reason for the attraction of these materials to nanostructures [4][5][6].…”

Section: Introductionmentioning

confidence: 99%

BCl3 Adsorption on Pristine, S-Doped, and Cr-Doped Graphynes: A DFT Study

Derakhshandeh¹

2021

Preprint

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The adsorption of boron trichloride (BCl3) was explored onto pristine, S-doped, and Cr-doped graphyne through density functional theory computations. The interaction of BCl3 with pristine graphyne was weak and, thus, this sheet cannot be used as a sensor. Although S-doping strengthens the interaction, the S-doped sheet cannot still be used as a sensor. However, the reactivity and sensitivity of the sheet are significantly increased toward BCl3 by replacing the C atom of graphyne with the transition metal Cr. The HOMO-LUMO gap of Cr-doped graphyne reduces from 2.18 to 1.38 eV following the adsorption of BCl3, which significantly increases the electrical conductivity. Thus, the great change in the conductivity can be converted into an electronic signal, indicating that Cr-doped graphyne may be a promising sensor for BCl3. Also, its work function is considerably decreased by the adsorption process, indicating that it can also work as a work function-type sensor for BCl3 detection.

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Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials

Cited by 8 publications

References 56 publications

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

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

Effective Air Purification via Pt-Decorated N3-CNT Adsorbent

BCl3 Adsorption on Pristine, S-Doped, and Cr-Doped Graphynes: A DFT Study

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