Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study

Solimannejad, Mohammad; Noormohammadbeigi, Motahareh

doi:10.1007/s13738-016-0994-8

Cited by 33 publications

(11 citation statements)

References 27 publications

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“…The strong interaction results in a long recovery time which suggests that the desorption process is difficult. The recovery time can be theoretically calculated based on transition state theory as the following equation [72,73]:…”

Section: Recovery Time and Desorption Energymentioning

confidence: 99%

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Timsorn

Wongchoosuk

2020

Mater. Res. Express

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The adsorptions of toxic gases including NO 2 , HCN, HCHO and CO molecules on the pristine and amine functionalized (5,0) single-wall boron nitride nanotubes (BNNTs) are investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) method. The calculated results indicate that the pristine (5,0) BNNT exhibits weak adsorption for the gas molecules. Based on the calculated adsorption energy, interaction distances and charge transfer, amine functionalization at a boron atom of the pristine (5,0) BNNT enhances the sensitivity of the pristine (5,0) BNNT toward the gas molecules. The electronic densities of state results reveal that new local states in the vicinity of Fermi level for adsorption between amine functionalized BNNT and the gas molecules significantly appear. This confirms the improved sensitivity of the pristine (5,0) BNNT functionalized with amine for adsorption of the toxic gases. This study is expected to provide a useful guidance on gas sensing application of pristine and amine functionalized BNNTs for detection of the toxic gases at room temperature. [3,31]. Also, previous theoretical studies showed that the interaction between gas molecules and BNNTs doped with metals at boron atoms was stronger than N atom of the nanotubes [3,32].Covalent/noncovalent functionalization on BNNT surfaces can improve the electronic properties of BNNTs for gas sensor applications [22,[33][34][35]. The previous studies reported that the band structures of BNNTs may be changed by chemical functionalization [36,37]. To the best of our knowledge, the reports about BNNTs functionalized with amine groups (NH 2 ) for adsorption of toxic gases are less available. Based on these motivations, we thus present the study of sensor performances of pristine (5,0) single-walled BNNT (pristine (5,0) BNNT) and amine functionalized (5,0) single-walled BNNT (NH 2 -(5,0) BNNT) for adsorption of important dangerous NO 2 , HCN, HCHO and CO gases using self-consistent charge density functional tight-binding (SCC-DFTB) method including van der Waals dispersion corrections. These gas molecules are chosen because they are the most common air pollutants that usually cause harm to human health and ecosystem. The air pollutions are generated from car engines, factories, power plants, human activity and natural processes [38,39], i.e., typical internal car combustion engine produces high concentrations of CO when fuels burn incompletely. Internal combustion engines and the use of gas stoves for cooking also produce NO 2 . The HCN is released from combustion of organic matter, building fires, cigarettes or car exhaust fumes while HCHO is found from furniture, cosmetics, cleaning products, glues, paints as well as contaminants in seafood [40]. Therefore, new sensing materials for detection of these air pollutions are still important. The results of this study are attributed to provide useful information and guidance for gas sensor designs in future experiments. Calculation methodThe SCC-DFTB method is based on a second-order ex...

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Section: Recovery Time and Desorption Energymentioning

confidence: 99%

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Timsorn

Wongchoosuk

2020

Mater. Res. Express

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“…Boron nitride (BN) nanostructures have been introduced as a capable tool for the adsorption of compounds due to their high amount of bonding energy [19,20]. Unlike the carbon nanostructures, the BN nanostructures are wide bandgap semiconductors, offer greater applications in electronic devices and sensors [21,22]. Recently fullerene-like nanoclusters of BN nanostructures have attracted considerable attention [23][24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Boron nitride nanoclusters as a sensor for Cyclosarin nerve agent: DFT and thermodynamics studies

et al. 2020

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To find a chemical sensor for detection of Cyclosarin (GF) nerve agent, we studied its interaction with B 24 N 24 , AlB 23 N 24 , B 16 N 16 and AlB 15 N 16 nanoclusters by means of density functional theory calculations. All calculations were investigated whit the M06 method and 6-311G(d,p) basis set. It was demonstrated that the interaction of GF with AlB 23 N 24 and AlB 15 N 16 is more stable than that of the B 24 N 24 and B 16 N 16. Thermodynamic parameters indicated that the AlB 23 N 24 and AlB 15 N 16 interactions with the GF are exothermic and spontaneous. Despite both AlB 23 N 24 and AlB 15 N 16 demonstrated strong adsorption, the electronic properties calculation indicated that AlB 15 N 16 sensitive to the nerve agent adsorption. Our results predicted AlB 15 N 16 has good potential as a sensor for the detection of GF.

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“…A pristine BNNT presents adequate electronic properties to detect hydroperoxyl radical (HO 2 ) and can be considered as a promising material to develop a sensor device 22 . Also, doped BNNT is energetically favorable 23 and it seems to be a good choice to detect noble gases, e.g., by the adsorption of He, Ne, Ar, and Kr.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulations for hydrogen adsorption in low energy collisions with carbon and boron-nitride nanotubes

Domínguez-Gutiérrez

Martínez‐Flores

Cabrera‐Trujillo

2019

Journal of Applied Physics

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The capability of carbon (CNT) and boron-nitride (BNNT) nanotubes to absorb hydrogen atoms might indicate if these materials can be used to develop an efficient and fast hydrogen nanosensor device. In this work, we carry out a theoretical study of the hydrogen adsorption mechanism by carbon and boron-nitride nanotubes irradiated by atomic hydrogen in the impact energy range of 0.25 − 100 eV. Hydrogen adsorption, reflection, and transmission probabilities are reported. The collision dynamics is calculated by performing quantum-classical molecular dynamics (QCMD) simulations within the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. We include fitting curves for the angular distribution of reflected and transmitted H atoms by using a modified Yamamura formula. Results for CNT follows a cosine-like law, while the majority of the projectiles tend to be scattered at angles lower than 60 o for BNNT. Based on previous studies for spherical and planar carbon-based configurations, we analyse the effect of the system's curvature on the hydrogen capture on CNT. We find that for collision energies below 5 eV, the scattering process depends on the carbon system curvature, meanwhile the adsorption is independent for collision energies below 0.5 eV Our results for the hydrogen adsorption rates for both nanotubes suggests that these materials can be used in hydrogen detector devices in a wide impact energy range.

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Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study

Cited by 33 publications

References 27 publications

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Boron nitride nanoclusters as a sensor for Cyclosarin nerve agent: DFT and thermodynamics studies

Molecular dynamics simulations for hydrogen adsorption in low energy collisions with carbon and boron-nitride nanotubes

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Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study

Cited by 33 publications

References 27 publications

Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Boron nitride nanoclusters as a sensor for Cyclosarin nerve agent: DFT and thermodynamics studies

Molecular dynamics simulations for hydrogen adsorption in low energy collisions with carbon and boron-nitride nanotubes

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Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

Adsorption of NO₂, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method