DFT Study of Chemical Adsorption of NO&lt;sub&gt;2&lt;/sub&gt; Gas on Graphene Nano Material

Al-Seady, Mohammed A.; Wahhab, Nihal A. Abdul; Abbood, Hamid I.; Abduljlil, Hayder M.

doi:10.4028/www.scientific.net/msf.1039.391

Cited by 7 publications

(2 citation statements)

References 29 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Al-Seady et al [57], investigated the adsorption energy strength for NO2 gas molecule at the different distance from graphene surface used DFT principle. They studied the molecular orbital energy and band gap of isolated graphene structure, and concluded that graphene has have semiconductor behavior.…”

Section: Applicationmentioning

confidence: 99%

A Review on the Potential Applications for Cadmium Selenide and Graphene Materials

Alghazaly,

Neamah,

Funkher

et al. 2023

JSMPM

View full text Add to dashboard Cite

The unique physical and chemical properties for nanomaterials make them suitable to be used in different applications such as optoelectronic devices, sensors, and biomedical applications. Physical and chemical methods are used to prepare material in nanoscale region. Physical methods depend on the technique used, temperature, and substrate. Cadmium selenide has high sensitive to technique used. Its absorbance and photoluminescence changed with increased size of particles. The surfaces of CdSe can adsorbent different atoms and molecules to saturate dangling bond. Therefore, CdSe nanoparticales are used in chemical and biological sensors. In this review some of recent applications and properties of CdSe are analyzed. Graphene considers one of the important material in the present time, because of unique properties such as high conductivity, high luminance, more hardness materials than diamonds. It is have wide applications in the physical and chemical sensor, also suitable material in the photonic device. In the present review paper, we are present the application of graphene materials in the gas sensor and solar cell application.

show abstract

Section: Applicationmentioning

confidence: 99%

A Review on the Potential Applications for Cadmium Selenide and Graphene Materials

Alghazaly,

Neamah,

Funkher

et al. 2023

JSMPM

View full text Add to dashboard Cite

show abstract

“…In the present study, nanotube modular software was used to generate a BN nanoribbon structure, which was visualized via the Gaussian View 5.0 software. The electronic, structural, and optical properties of the pure and the doped systems were computed using Gauss View 5.0 V and Gaussian 09 W .The studied structural properties involved bond lengths, angles between atoms, and binding energy; the electronic properties involved molecular orbital energy, band gap, ionization potential, and electron affinity; and the optical properties involved the UV and visible spectrum, the determination of the maximum wavelength of absorption and the types of shifting [14]. All results were obtained via density functional theory (DFT) simulations using B3LYP hybrid functional and the Las Alamos National Laboratory 2 Double-Zeta (LAN2DZ) basis set [15].…”

Section: Simulation Toolsmentioning

confidence: 99%

Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

Kadhim

Abdoon²,

Mohammed³

et al. 2022

Egypt. J. Chem.

View full text Add to dashboard Cite

In the present study, we investigate the structural, electronic, and optical properties of pure and doped boron-nitride (BN) nano-systems using density functional theory (DFT) simulations. Metal dopant C, Ni and Cu were introduced. Structural properties, such as bond length and formation energy, were observed, and the bond lengths were found to agree with experimental results previously reported in the literature. The metal atoms in the metal-doped BN nanosystem were shown to have a direct effect on the nature of the surface. The calculated formation energies show that the stability of the BN nanosystem is enhanced upon metallic doping, as clearly shown in the case of Ni-doped boron nitride (NiBN). The metal dopant is found to reduce the energy gap and enhance overall electrical conductivity. UV-Visible spectrum calculations show that the metal atom causes a red-shift in the spectrum towards the red wavelengths. Open-circuit voltage (VOC) calculation shows that Ni-doping of BN enhances the VOC by 420 meV with respect to pristine BN, thereby confirming the positive impact of the dopant Ni on the twodimensional h-BN surface and consequent possible usefulness in optoelectronics.

show abstract

Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis

Al-Seady,

Abed,

Alghazaly

et al. 2023

J Mol Model

View full text Add to dashboard Cite

DFT Study of Chemical Adsorption of NO<sub>2</sub> Gas on Graphene Nano Material

Cited by 7 publications

References 29 publications

A Review on the Potential Applications for Cadmium Selenide and Graphene Materials

A Review on the Potential Applications for Cadmium Selenide and Graphene Materials

Effect of metal ad-atoms on the structural, electrical, and optical properties of boron-nitride nanostructures towards optoelectronics: a DFT based study

Prospective utilization of boron nitride and beryllium oxide nanotubes for Na, Li, and K-ion batteries: a DFT-based analysis

Contact Info

Product

Resources

About