Adsorption of chitosan on BN nanotubes: A DFT investigation

Juárez, A. Rodríguez; Anota, E. Chigo; Cocoletzi, Heriberto Hernández; Riveros, A.

doi:10.1016/j.apsusc.2012.12.075

Cited by 45 publications

(9 citation statements)

References 32 publications

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“…Boron nitride nanotubes (BNNTs) is a nanostructure with similar morphology and different properties from carbon nanotubes (CNTs), being introduced as a capable tool for biomedical adsorption due to its high amount of bonding energy based on the previous reports [1][2][3][4][5][6]. The CNT's helicity and central layers are different in characteristics, representing a wide variety of electronic properties, whereas BNNTs are semiconductor, regardless of their diameter and chirality [7,8].…”

Section: Introductionmentioning

confidence: 99%

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Soltani

Baei

Lemeski

et al. 2015

Journal of Physics and Chemistry of Solids

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Section: Introductionmentioning

confidence: 99%

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Soltani

Baei

Lemeski

et al. 2015

Journal of Physics and Chemistry of Solids

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“…For example glucose biosensors using boron nitride nanotubes (BNNTs) have shown high sensitivity and stability, good reproducibility, anti-interference ability, especially excellent acid stability and heat resistance [17]. Theoretical studies have also shown that BNNTs can be used for sensing molecules such as methane, paracetamol, nitophenol, and chitosan [18][19][20][21][22][23][24][25].…”

Section: Introductionmentioning

confidence: 99%

Adsorption of sugars on Al- and Ga-doped boron nitride surfaces: A computational study

Darwish

Fadlallah

Badawi

et al. 2016

Applied Surface Science

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Molecular adsorption on surfaces is a key element for many applications, including sensing and catalysis. Non-invasive sugar sensing has been an active area of research due to its importance to diabetes care. The adsorption of sugars on a template surface study is at the heart of matter.Here, we study doped hexagonal boron nitride sheets (h-BNNs) as adsorbing and sensing template for glucose and glucosamine. Using first principles calculations, we find that the adsorption of glucose and glucosamine on h-BNNs is significantly enhanced by the substitutional doping of the sheet with Al and Ga. Including long range van der Waals corrections gives adsorption energies of about 2 eV. In addition to the charge transfer occurring between glucose and the Al/Ga-doped BN sheets, the adsorption alters the size of the band gap, allowing for optical detection of adsorption.We also find that Al-doped boron nitride sheet is better than Ga-nitride sheet to enhance the adsorption energy of glucose and glucosamine. The results of our work can be potentially utilized when designing support templates for glucose and glucosamine.

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“…1d). The polarity increase is also obtained when the BNNTs interact with other molecules [11,[17][18][19]. The nanotubes functionalized with BT and DBT exhibit a reduced work function from 0.45 and 0.59 eV to 1.85 and 1.71 eV, respectively, as indicated in Table 4.…”

Section: Bond Length (å)mentioning

confidence: 99%

“…Taking into account the above mentioned facts it is required to continue exploring the nanotube surface and ends (because of dangling bonds) in the context of covalent or non-covalent functionalization with different functional groups or molecules to tailor electronic properties. Theoretical reports [9][10][11][12][13][14] have shown variations in the electronic and magnetic properties of both nanotubes and nanosheets made up of BN when these structures interact with organic molecules or functional groups. On the other hand note that aromatic molecules such as thiophene (T; C 4 H 4 S), benzothiophene (BT; C 8 H 6 S) and dibenzothiophene (DBT; C 12 H 8 S), which belong to the heterocyclic molecules, are present in petroleum production [15,16].…”

Section: Introductionmentioning

confidence: 99%

Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

Anota

Cocoletzi

Garay-Tapia³

2015

Open Chemistry

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Ab-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C 4 H 4 S), benzothiophene (BT; C 8 H 6 S) and dibenzothiophene (DBT; C 12 H 8 S). In the armchair model the nanotubes exhibit (n, n) chirality; here we consider n = 5. The exchange-correlation energies are treated according to the Hamprecht-Cohen-Tozer-Handy functional in the generalized gradient approximation (HCTH-GGA). A base function with double polarization is used. The geometry optimization of (5,5) BNNT-X; X = T, BT and DBT has been carried out using the minimum energy criterion in 5 different configurations of the molecules adsorbed on the nanotube. Our computer simulations have found that the preferential adsorption site of the molecule on the nanotube surface is the parallel configuration for BT and DBT, and at one nanotube end for the T fragment, with all cases having physical interactions. The polarity exhibits an increase which favors the possible dispersion, provided the electrons are polarized. The nanostructure functionalization increases the chemical reactivity which in turn enhances interactions between the molecule and the nanotube. The BNNT-dibenzothiophene work function reduction as compared with the pristine case yields the improvement of the field emission properties.

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Adsorption of chitosan on BN nanotubes: A DFT investigation

Cited by 45 publications

References 32 publications

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

A DFT study of 5-fluorouracil adsorption on the pure and doped BN nanotubes

Adsorption of sugars on Al- and Ga-doped boron nitride surfaces: A computational study

Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

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