DFT investigation of NH 3 , PH 3 , and AsH 3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

Buasaeng, Prayut; Rakrai, Wandee; Wanno, Banchob; Tabtimsai, Chanukorn

doi:10.1016/j.apsusc.2016.12.215

Cited by 49 publications

(20 citation statements)

References 44 publications

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“…1b showed that the Cr atom moved up from the nanoake to release this tress with the height of 1.766Å, agreeing well with the reported results. 31,43 The bond lengths of Cr atom with the near three C atoms were found to be 1.830Å, 1.820Å and 1.821Å for Cr-C1, Cr-C2 and Cr-C3, respectively. Meanwhile, the further calculations conrmed that the binding energy of a Cr atom doped into the graphene nanoake was À4.402 eV, indicating the reasonable stability of the CrGNF.…”

Section: Resultsmentioning

confidence: 99%

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Xiang

Yang

et al. 2019

RSC Adv.

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Section: Resultsmentioning

confidence: 99%

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Xiang

Yang

et al. 2019

RSC Adv.

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“…40 Meanwhile, the corresponding adsorbate distance of Ga-N bond between the N atom in NH 3 and the Ga atom in sheet is 2.19Å, which is a little larger than the Ga-N bond lengths in the PL-GaN sheet, but similar to the Ga-N bond lengths in the small GaN clusters 36,37,[41][42][43] and nonpolar GaN surface. 44 These results indicate that NH 3 molecule is chemisorbed on the PL-GaN sheet.…”

Section: The Adsorption Of Molecular Gases On the Pl-gan Sheetmentioning

confidence: 94%

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

et al. 2017

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aMotivated by the recent realization of two-dimensional (2D) nanomaterials as gas sensors, we have investigated the adsorption of gas molecules (SO 2 , NO 2 , HCN, NH 3 , H 2 S, CO, NO, O 2 , H 2 , CO 2 , and H 2 O) on the graphitic GaN sheet (PL-GaN) using density functional theory calculations. It is found that among these gases, only SO 2 and NH 3 gas molecules are chemisorbed on the PL-GaN sheet with apparent charge transfer and reasonable adsorption energies. The electronic properties (especially the electric conductivity) of the PL-GaN sheet showed dramatic changes after the adsorption of NH 3 and SO 2 molecules. However, the strong adsorption of SO 2 on the PL-GaN sheet makes desorption difficult, which precludes its application to SO 2 sensors. Therefore, the PL-GaN sheet should be a highly sensitive and selective NH 3 sensor with short recovery time. Furthermore, the adsorption of NO (or NO 2 ) molecules introduces spin polarization in the PL-GaN sheet with a magnetic moment of about 1 m B , indicating that magnetic properties of the PL-GaN sheet are changed obviously. Based on the change of magnetic properties of the PL-GaN sheet before and after molecule adsorption, the PL-GaN sheet could be used as a highly selective magnetic gas sensor for NO and NO 2 detection.

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“…The poor adsorption energy and large adsorption distance from the surface of the material that means pristine form of these systems are not suitable for the gas sensing purpose. [5][6][7][8][9][10][11][12][13][14][15][16] However, our results indicate that the CO and NO gas molecules are chemisorbed over C 18 nanocluster with quite good adsorption energy and very short adsorption distance as compared to mentioned carbon based nanomaterials (see Table 5). Furthermore, the adsorption energy of NH 3 over C 18 nanocluster is good as compared to mentioned carbon based nanomaterials but large adsorption distance suggests a weak interaction between NH 3 and C 18 nanocluster indicating its unsuitability for the gas sensing purpose.…”

Section: Comparison Of Co No and Nh 3 Gas Adsorption Performance Of C 18 Nanocluster With Novel Pristine Carbon Based Nanomaterialsmentioning

confidence: 96%

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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DFT investigation of NH 3 , PH 3 , and AsH 3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

Cited by 49 publications

References 44 publications

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

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

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DFT investigation of NH 3 , PH 3 , and AsH 3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes

Cited by 49 publications

References 44 publications

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

Adsorption of gas molecules on a graphitic GaN sheet and its implications for molecule sensors

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

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