Charge-controlled switchable methane adsorption on heteroatom-doped BNNSs

Seif, Abdolvahab; Azizi, Khaled

doi:10.1039/c5ra22537j

Cited by 20 publications

(7 citation statements)

References 35 publications

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“…Nanotubes have been extensively studied as potential adsorbents in sensing nanomaterials. Lin et al [26] made a comprehensive study on the effect of transition metal decoration on boron nitride nanotubes, whereas elements, such as aluminium, gallium and germanium have been widely used as a spread on nanotubes overall [27][28][29][30]. Other studies have shown that even the introduction of non-metal atoms, such as oxygen, can activate the overall surface of nanomaterials [31].…”

Section: Introductionmentioning

confidence: 99%

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

et al. 2021

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Section: Introductionmentioning

confidence: 99%

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

et al. 2021

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“…Therefore, compared to pure nanomaterials, it can be said that decorated nanomaterials have a higher efficiency [23]. Aluminum and gallium and germanium are the elements that have been widely used to activate the surface of nanosheets in theoretical studies [24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Computational Study on the Adsorption of H2SiCl2 by Pristine, Al-, and Ga-Doped Boron Nitride Nanosheets: A DFT Study

Mohammadi

Abdullah

2021

Preprint

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The density functional techniques (DFT) were put into practice to study the nature of the intermolecular interactions between Dichlorosilane (H2SiCl2) gas molecule with single-walled pristine, Al and Ga-doped boron nitride nanosheets (BNNS, BNAlNS, and BNGaNS, respectively). For performing optimization process, various functionals including PBE0, M06-2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian-Gaussian polarization functions (6-311G(d)). To consider the electronic structure, total density of state (DOS) analysis were employed. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular interactions between gas and nanosheets. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gaps (HLG) were dramatically changed when the dopant atom added to the BNNS. It means the impurity can improve the sensivity and reactivity of the pristine nanosheet; therefore, by absorbing the H2SiCl2 onto the surface of the titled nanosheets, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, BNGaNT shows the most favorable material to design a nanosensor for the studied gas molecule.

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“…In fact, decorated nanomaterials exhibit different resistivity compared to their pure counterparts, a parameter that can be tuned to achieve high sensitivity when used in gas sensors [44]. Aluminum, gallium, and germanium are the elements that have been mostly investigated theoretically for activating the surface of nanotubes [45][46][47][48]. Lin et al [49] provide a comprehensive study on the effect of transition metal doping to sheets of BNNTs.…”

Section: Introductionmentioning

confidence: 99%

Effect of Al- and Ga-doping on the adsorption of H2SiCl2onto the outer surface of boron nitride nanotube: a DFT study

Mohammadi

Abdullah

Biskos

et al. 2021

Comptes Rendus. Chimie

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There is a compelling reason to design cost-effective sensors to detect and measure harmful molecules such as dichlorosilane (H 2 SiCl 2 ) in the air. In this work, density functional theory (DFT) has been used to study the nature of the intermolecular interactions between the H 2 SiCl 2 gas molecule with a single-walled pristine, Al-doped, and Ga-doped boron nitride nanotubes (BNNT, BNAlNT, and BNGaNT, respectively) to investigate their potential in gas-sensing applications. Full-dimensional geometry optimization and adsorption energies were calculated with four functionals: PBE0, M06-2X, ωB97XD, and B3LYP-D3 with a 6-311G(d) basis set. We find that the B, Al, or Ga atoms provide the most favorable sites for adsorption of the H 2 SiCl 2 molecule. The adsorbate is more tightly bound to the surface of the doped rather than of the pristine BNNT nanotubes, demonstrating a larger energy gain due to adsorption. This is due to the fact that H 2 SiCl 2 interacts with pristine BNNT through weak Van der Waals forces but seemingly has stronger ionic interactions with the doped variants. In general, introducing impurities can improve the selectivity and reactivity of the BNNT toward H 2 SiCl 2 . Among all of the absorbents, we find that BNGaNT exhibits the highest affinity toward H 2 SiCl 2 , and therefore holds a higher potential compared to the rest of the nanotubes investigated here for designing materials for dichlorosilane sensors.

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Charge-controlled switchable methane adsorption on heteroatom-doped BNNSs

Abstract: The adsorption behavior of methane (CH4) on neutral and charged states of Al-, C-, P- and Si-doped boron nitride nanosheets (BNNSs), is investigated using the density functional theory (DFT) method.

Cited by 20 publications

References 35 publications

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

Computational Study on the Adsorption of H2SiCl2 by Pristine, Al-, and Ga-Doped Boron Nitride Nanosheets: A DFT Study

Effect of Al- and Ga-doping on the adsorption of H2SiCl2onto the outer surface of boron nitride nanotube: a DFT study

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