Investigation of Sarin Nerve Agent Adsorption Behavior on BN Nanostructures: DFT Study

Amirkhani, Rasool; Omidi, Mohammad Hassan; Abdollahi, Reza; Soleymanabadi, Hamed

doi:10.1007/s10876-018-1398-y

Cited by 36 publications

(3 citation statements)

References 52 publications

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“…In another study, adsorption of sarin on BN has been reported by considering its sheet, nanotube and nanocage configurations. [53] Here also, doping of various impurities were found to enhance the binding of sarin which is consistent to our observations with Co impurity in graphene. Further, their calculated adsorption energy (-13.8 kcal/mol) is in excellent agreement with our reported value of -0.57 eV (i.e.…”

Section: Resultssupporting

confidence: 91%

Sarin chemisorbent based on cobalt-doped graphene

Jaiswal

Kovačević

2019

Applied Surface Science

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Ion bombardment on graphene sheets can produce atomic vacancies that can trap metal atoms. In this paper, we demonstrated that these trapped metal atoms can effectively bind other molecules with heteroatoms, making them chemisorbed to the graphene. The trapped cobalt atom can bind sarin molecule through fluorine atom with dissociation energy significantly higher than the one bonded via oxygen atom. This suggests that it can displace water molecule and therefore pledge for sarin chemisorbent in atmospheric environment. Our investigations also revealed that metallic character is enhanced upon sarin adsorption unlike the bonding of water molecule with trapped metal atom in graphene lattice which causes an opening of small (0.02 eV) band gap. Present findings can have promising application towards detecting the presence of toxic sarin molecules.

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Section: Resultssupporting

confidence: 91%

Sarin chemisorbent based on cobalt-doped graphene

Jaiswal

Kovačević

2019

Applied Surface Science

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“…DD materials include zero-dimensional nanoclusters (NCs), onedimensional nanotubes, and two-dimensional nanosheets [10][11][12][13][14][15][16][17][18][19][20]. Theoretical investigations have been undertaken on fullerene-like (AB) 12 (A = Mg, Al, B… and B = N, P, O…) NCs as more stable cages than other types of (AB) x structures such as nanosheets and nanotubes [21][22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38][39][40].…”

Section: Introductionmentioning

confidence: 99%

Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study

Yao

Feng

2022

J Mol Model

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This paper is a summary of research that looks at the potential of fullerene-like (MO) 12 nanoclusters (NCs) in drug-carrying systems using density functional theory. Favipiravir/Zn 12 O 12 (− 34.80 kcal/mol), Favipiravir/Mg 12 O 12 (− 34.98 kcal/mol), and Favipiravir/Be 12 O 12 (− 30.22 kcal/mol) were rated in order of drug adsorption degrees. As a result, Favipiravir attachment to (MgO) 12 and (ZnO) 12 might be simple, increasing Favipiravir loading efficiency. In addition, the quantum theory of atoms in molecules (QTAIM) assessment was utilized to look at the interactions between molecules. The FMO, ESP, NBO, and E ads reactivity patterns were shown to be in excellent agreement with the QTAIM data. The electrostatic properties of the system with the biggest positive charge on the M atom and the largest E ads were shown to be the best. This system was shown to be the best attraction site for nucleophilic agents. The findings show that (MgO) 12 and (ZnO) 12 have great carrier potential and may be used in medication delivery.

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“…Hexagonal boron nitride (h-BN), a graphene counterpart, has also received considerable attention in many fields of science [11]. Both well-known nanomaterials have been extensively investigated in relation to the adsorption of molecules and nanoclusters [12,13]. Very recently, 2D hybrids made from graphene and h-BN moieties have been proposed and synthesized [14][15][16][17][18][19][20].…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Physisorption on BNC Heterostructures: A Systematic Theoretical Study

Bogdanovich¹,

Tsar'kova²,

Петрушенко³

2021

J. Nano- Electron. Phys.

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Herein, we study hydrogen adsorption on graphene, hexagonal boron nitride (h-BN) and their BNC (boron-nitrogen-carbon) heterostructures by using DFT. Different combinations of carbon and boron nitride moieties in one sheet, as well as the influence of carbon to BN ratio on the hydrogen adsorption, have been systematically investigated. We involve theoretical consideration of adsorption energies (Ea), electrostatic potential maps, independent gradient model analysis as well as Monte-Carlo simulations. We have established that for the 'hollow' adsorption, a minor difference for graphene and BNCs (~ 0.0 (vertical) and 0.1 (horizontal adsorption) kJ/mol) exists, whereas BNCs exhibit sufficiently higher Ea compared with h-BN (0.3 and 0.7 kJ/mol). For the studied 'top' and 'bond' adsorption, changes are more pronounced. The excess reaches 0.4 and 0.9 kJ/mol ('bond'), as well as 0.8 and 1.0 kJ/mol ('top'), for graphene and h-BN, respectively. Hydrogen adsorption isotherms show increased hydrogen uptake by BNCs in comparison with their pristine counterparts.

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Investigation of Sarin Nerve Agent Adsorption Behavior on BN Nanostructures: DFT Study

Cited by 36 publications

References 52 publications

Sarin chemisorbent based on cobalt-doped graphene

Sarin chemisorbent based on cobalt-doped graphene

Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study

Hydrogen Physisorption on BNC Heterostructures: A Systematic Theoretical Study

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