Theoretical assessment of phosgene adsorption behavior onto pristine, Al- and Ga-doped B12N12 and B16N16 nanoclusters

Shakerzadeh, Ehsan; Khodayar, Ebtesam; Noorizadeh, Siamak

doi:10.1016/j.commatsci.2016.03.016

Cited by 48 publications

(8 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Phosgene detection by Sc-doped BN nanotubes was reported . Moreover, the interaction of phosgene gas (COCl 2 ) with Ga-doped and Al-doped BN (B 16 N 16 and B 12 N 12 ) nanoclusters was reported by Shakerzadeh et al Their study revealed that the interaction of phosgene gas with Al- and Ga-doped nanoclusters caused a reduction in the HOMO–LUMO gap. Using DFT calculations, the adsorption of phosgene on (XY) n (X = Al, B and Y = P, N) was also reported by Padash et al…”

Section: Introductionmentioning

confidence: 94%

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study

et al. 2020

View full text Add to dashboard Cite

Nanostructured gas sensors find diverse applications in environmental and agricultural monitoring. Herein, adsorption of phosgene (COCl 2 ) on pure and copper-decorated B 12 N 12 (Cu−BN) is analyzed through density functional theory (DFT) calculations. Adsorption of copper on B 12 N 12 results in two optimized geometries, named Cu@b 66 and Cu@b 64 , with adsorption energies of −193.81 and −198.45 kJ/mol, respectively. The adsorption/interaction energies of COCl 2 on pure BN nanocages are −9.30, −6.90, and −3.70 kJ/mol in G1, G2, and G3 geometries, respectively, whereas the interaction energies of COCl 2 on copper-decorated BN are −1.66 and −16.95 kJ/mol for B1 and B2, respectively. To examine the changes in the properties of pure and Cu−BN nanocages, geometric parameters, dipole moment, Q NBO , frontier molecular orbitals, and partial density of states (PDOS) are analyzed to comprehensively illustrate the interaction mechanism. The results of these parameters reveal that COCl 2 binds more strongly onto copper-doped BN nanocages. Moreover, a higher charge separation is observed in COCl 2 −Cu−BN geometries as compared to copper-decorated BN geometries. Therefore, these nanocages may be considered as potential candidates for application in phosgene sensors.

show abstract

Section: Introductionmentioning

confidence: 94%

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study

et al. 2020

View full text Add to dashboard Cite

show abstract

“…17 The Al-and Ga-doped B 12 N 12 nanoclusters were found to interact effectively with phosgene gas molecules with an appropriate electronic response. 42 The adsorption of phosgene on metal-doped (M = Zr, Mo, Ti, Mn, Fe, Co, Al, Si, Cr) graphene, 43,44 2D borophene, 45 armchair boron nitride nanoribbons, 46 Al-doped B 24 N 24 nanoclusters, 47 and aluminum nitride nanocones 26 was also investigated using first-principles calculations to understand the sensing behavior of phosgene on various substrates. These intense research studies demonstrate the significance of semiconductor-based nanostructured materials for the detection of phosgene gas molecules.…”

Section: Introductionmentioning

confidence: 99%

“…The interactions of phosgene on pristine and Sc-doped boron nitride nanotubes (BNNTs) were investigated using quantum mechanical calculations, and researchers found an improved reactivity of phosgene toward Sc-doped BNNTs . The Al- and Ga-doped B 12 N 12 nanoclusters were found to interact effectively with phosgene gas molecules with an appropriate electronic response . The adsorption of phosgene on metal-doped (M = Zr, Mo, Ti, Mn, Fe, Co, Al, Si, Cr) graphene, , 2D borophene, armchair boron nitride nanoribbons, Al-doped B 24 N 24 nanoclusters, and aluminum nitride nanocones was also investigated using first-principles calculations to understand the sensing behavior of phosgene on various substrates.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Parey

Abraham

Thapa

2022

ACS Appl. Nano Mater.

View full text Add to dashboard Cite

The diverse coordination environment on the surface of carbon-based nanomaterials contributes significantly to their unique adsorption properties. Here, we perform firstprinciples calculations to determine the sensitivity and selectivity of pristine, 1B, and homonuclear 2B-doped graphdiyne, pentagraphene, and phagraphene structures toward toxic phosgene (COCl 2 ) gas molecule. The strength of the phosgene gas adsorption on the perfect surfaces is negligible, while the substitution of homonuclear boron on the studied substrates can make inert carbon allotropes into an active material for capturing the COCl 2 gas molecule. Further, the charge density difference and Lowdin charge analysis were computed to provide additional insights for understanding the phenomenon clearly, and the results are completely consistent with the observed trends. The prominent changes in the electronic structure of homonuclear boron-doped surfaces indicate strong reactivity toward phosgene gas molecules, thereby inducing significant variations in the conductivity or resistivity of the sensing device. The π electron occupancy is correlated with the sensing of carbon materials toward phosgene. Overall, homonuclear 2B-doped graphidyne and 1B/2B-doped pentagraphene display high selectivity and sensitivity with better performance, which makes them potential candidates toward target phosgene gas molecules. These fundamental atomic-scale insights may furnish novel outcomes into the rational design of defect engineered carbon-based nanomaterials for the detection of toxic phosgene gas molecules.

show abstract

“…Nickel metal decoration on (XY) 12 was also proved useful for adsorption of SO 2 and acetylene . Similarly, Shakerzadeh et al investigated adsorption of phosgene gas on Al- and Ga-doped B 12 N 12 and B 16 N 16 nanoclusters . Decoration of metal is useful in order to enhance the effective role of these nanocages in NLO materials. , In addition, these nanocages exhibit a variety of applications such as field-effective transistors, storage devices, and magnetic nanoparticles …”

Section: Introductionmentioning

confidence: 99%

Designing Novel Zn-Decorated Inorganic B₁₂P₁₂ Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO₂ Sensing Materials

et al. 2020

View full text Add to dashboard Cite

Gas sensing materials have been widely explored recently owing to their versatile environmental and agriculture monitoring applications. The present study advocates the electronic response of Zn-decorated inorganic B 12 P 12 nanoclusters to CO 2 gas. Herein, a series of systems CO 2 −Zn−B 12 P 12 (E1−E4) are designed by adsorption of CO 2 on Zn-decorated B 12 P 12 nanoclusters, and their electronic properties are explored by density functional theory. Initially, placement of Zn on B 12 P 12 delivers four geometries named as D1−D4, with adsorption energy values of −57.12, −22.94, −21.03, and −14.07 kJ/mol, respectively, and CO 2 adsorption on a pure B 12 P 12 nanocage delivers one geometry with an adsorption energy of −4.88 kJ/mol. However, the interaction of CO 2 with D1−D4 systems confers four geometries named as E1 (E ad = −75.12 kJ/mol), E2 (E ad = −25.89 kJ/mol), E3 (E ad = −42.43 kJ/mol), and E4 (E ad = −28.73 kJ/mol). Various electronic parameters such as dipole moment, molecular electrostatic potential analysis, frontier molecular orbital analysis, Q NBO , global descriptor of reactivity, and density of states are also estimated in order to understand the unique interaction mechanism. The results of these analyses suggested that Zn decoration on B 12 P 12 significantly favors CO 2 gas adsorption, and a maximum charge separation is also noted when CO 2 is adsorbed on the Zn−B 12 P 12 nanocages. Therefore, the Zn-decorated B 12 P 12 nanocages are considered as potential candidates for application in CO 2 sensors.

show abstract

Theoretical assessment of phosgene adsorption behavior onto pristine, Al- and Ga-doped B12N12 and B16N16 nanoclusters

Cited by 48 publications

References 30 publications

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Designing Novel Zn-Decorated Inorganic B₁₂P₁₂ Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO₂ Sensing Materials

Contact Info

Product

Resources

About

Theoretical assessment of phosgene adsorption behavior onto pristine, Al- and Ga-doped B12N12 and B16N16 nanoclusters

Cited by 48 publications

References 30 publications

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B12N12 Nanocages: A Comparative DFT Study

First-Principles Study of Two-Dimensional B-Doped Carbon Nanostructures for Toxic Phosgene Gas Detection

Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials

Contact Info

Product

Resources

About

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study

Adsorption of Phosgene Gas on Pristine and Copper-Decorated B₁₂N₁₂ Nanocages: A Comparative DFT Study

Designing Novel Zn-Decorated Inorganic B₁₂P₁₂ Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO₂ Sensing Materials