Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study

Noorizadeh, Siamak; Shakerzadeh, Ehsan

doi:10.1016/j.commatsci.2012.01.017

Cited by 77 publications

(27 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is seen that the BN bond length are about 1.45 Å in the pristine BNNS and BNNT. These are in good agreement with those reported in the previous studies . The NBO analysis at the B3LYP/6–31G* predicts that there is a large charge‐transfer (1.17 e) from B atoms to their nearest N atoms, which leads to the formation of polar BN bonds.…”

Section: Resultssupporting

confidence: 91%

A DFT study on the healing of N‐vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule

Esrafili

Saeidi

2017

Int J of Quantum Chemistry

View full text Add to dashboard Cite

In the present work, density functional theory calculations are used to investigate the healing mechanism of a N‐vacancy defect in boron nitride nanosheet (BNNS) or nanotube (BNNT) with a CH2 molecule. The healing process starts with the chemisorption of CH2 at the defect site, followed by its dehydrogenation over the surface. Next, a H2 molecule is produced which can be easily released from the surface due to its small adsorption energy. For the dehydrogenation of CH2 molecule over the defective BNNS or BNNT, the first CH bond dissociation is the rate determining step. Our results indicate that the dehydrogenation of CH2 over BNNS is both thermodynamically and kinetically more favorable than over BNNT. Besides, this study proposes a novel method for achieving C‐doped BNNSs and BNNTs. Given that the healing process proceeds without using a metal catalyst, therefore, no any purification is needed to remove the catalyst.

show abstract

Section: Resultssupporting

confidence: 91%

A DFT study on the healing of N‐vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule

Esrafili

Saeidi

2017

Int J of Quantum Chemistry

View full text Add to dashboard Cite

show abstract

“…To maintain the same coordination, trivalent elements, such as Al and Ga, are preferred. of Al/Ga-doped boron nitride, graphene, and carbon nanotubes systems [32,47,48].…”

Section: B Al-and Ga-doped H-bnnsmentioning

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

View full text Add to dashboard Cite

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.

show abstract

“…have reported that the reactivity near V B and V N defect sites in boron nitride nanotubes is higher than that in other sites—the adsorption energies of small molecules is larger, in which, for particular cases, molecule dissociation occurs upon adsorption on such defective sites. For example, the higher reactivity of defect sites has been shown by the increase of adsorption energies of Fe 13 nanoparticles anchored on h‐BN nanosheets with V B and V N defect sites and formaldehyde (H 2 CO) molecules on the V N ‐defective h‐BN sheet …”

Section: Introductionmentioning

confidence: 99%

“…For example, the higher reactivity of defects ites has been shown by the increase of adsorption energies of Fe 13 nanoparticles anchored on h-BN nanosheets with V B and V N defects ites [18] and formaldehyde (H 2 CO) molecules on the V Ndefective h-BN sheet. [19] Defect engineering potentially allows for dramatic tuningo f the optoelectronic properties of two-dimensional materials. With the help of DFT calculations, as ystematic study of DNA nucleobases adsorbed on hexagonal boron-nitride nanoflakes (h-BNNFs) with boron (V B )a nd nitrogen (V N )m onovacancies is presented.…”

Section: Introductionmentioning

confidence: 99%

Defect‐Based Modulation of Optoelectronic Properties for Biofunctionalized Hexagonal Boron Nitride Nanosheets

2017

View full text Add to dashboard Cite

Defect engineering potentially allows for dramatic tuning of the optoelectronic properties of two-dimensional materials. With the help of DFT calculations, a systematic study of DNA nucleobases adsorbed on hexagonal boron-nitride nanoflakes (h-BNNFs) with boron (V ) and nitrogen (V ) monovacancies is presented. The presence of V and V defects increases the binding strength of nucleobases by 9 and 34 kcal mol , respectively (h-BNNF-V >h-BNNF-V >h-BNNF). A more negative electrostatic potential at the V site makes the h-BNNF-V surface more reactive than that of h-BNNF-V , enabling H-bonding interactions with nucleobases. This binding energy difference affects the recovery time-a significant factor for developing DNA biosensors-of the surfaces in the order h-BNNF-V >h-BNNF-V >h-BNNF. The presence of V and V defect sites increases the electrical conductivity of the h-BNNF surface, V defects being more favorable than V sites. The blueshift of absorption peaks of the h-BNNF-V -nucleobase complexes, in contrast to the redshift observed for h-BNNF-V -nucleobase complexes, is attributed to their observed differences in binding energies, the HOMO-LUMO energy gap and other optoelectronic properties. Time-dependent DFT calculations reveal that the monovacant boron-nitride-sheet-nucleobase composites absorb visible light in the range 300-800 nm, thus making them suitable for light-emitting devices and sensing nucleobases in the visible region.

show abstract

Formaldehyde adsorption on pristine, Al-doped and mono-vacancy defected boron nitride nanosheets: A first principles study

Cited by 77 publications

References 48 publications

A DFT study on the healing of N‐vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule

A DFT study on the healing of N‐vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule

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

Defect‐Based Modulation of Optoelectronic Properties for Biofunctionalized Hexagonal Boron Nitride Nanosheets

Contact Info

Product

Resources

About