DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde

Rostami, Zahra; Pashangpour, Mansoureh; Moradi, Reza

doi:10.1016/j.jmgm.2016.12.013

Cited by 37 publications

(6 citation statements)

References 84 publications

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“…1. The calculated B-N bond length between 6-8, 6-4 and 4-8 membered rings are 1.42, 1.49 and 1.47 Å, respectively, and is completely in agreement with the previous reports [37,46] The reactivity of GF with nanoclusters has been studied in the various adsorption sites (Fig. 2).…”

Section: The Adsorption Of Gf On the B 24 N 24 And Alb 23 N 24supporting

confidence: 91%

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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Section: The Adsorption Of Gf On the B 24 N 24 And Alb 23 N 24supporting

confidence: 91%

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

et al. 2020

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“…For a good molecular gas sensor, τ should be very short. In an experiment, τ can be attained by heating the sensor device at high temperature [76]. Nevertheless, τ is theoretically evaluated using the transition theory equation, which relates the adsorption energy and the recovery time as follows:

true τ = v^{- 1} normale normalx normalp ((), \frac{- E_{a d s}}{k_{B} T})

…”

Section: Resultsmentioning

confidence: 99%

Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

Opoku

Govender

2020

Electroanalysis

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Using density functional theory, we have systematically investigate the room temperature gassensing performance of two-dimensional delafossite cobalt oxyhydroxide (CoOOH) sheets as H 2 S, HCN and HF detection. Our findings show that CoOOH is sensitive to H 2 S, HCN and HF gas by a physisorption interaction. The CoOOH sheets exhibit significant changes after the gas molecules adsorption, particularly its electrical conductivity. The suitable adsorption energy, which guarantees short recovery time, remarkable high sensitivity and selectivity, appreciable work function change and sharply enhanced electrical conductivity make CoOOH sheets as an effective nanosensor for toxic H 2 S, HCN and HF gases detection.

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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%

“…where n 0 is the attempt frequency (∼10 12 s −1 [72,74]), T is temperature (300 K), and k is the Boltzmann's constant. As the equation, it is expected that more negative values of E ad prolong the recovery time.…”

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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DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde

Cited by 37 publications

References 84 publications

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

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

Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

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

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DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde

Cited by 37 publications

References 84 publications

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

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

Two‐dimensional CoOOH as a Highly Sensitive and Selective H2S, HCN and HF Gas Sensor: A Computational Investigation

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

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Two‐dimensional CoOOH as a Highly Sensitive and Selective H₂S, HCN and HF Gas Sensor: A Computational Investigation

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