Studying the adsorption energy of CO gas molecule in different nano-systems using density function theory

Al-Seady, Mohammed A.

doi:10.21608/ejchem.2021.55434.3169

Cited by 3 publications

(3 citation statements)

References 21 publications

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“…Al-Seady et al [56], studied the adsorption energy for CO gas molecule in the different nano system by DFT principle. Firstly, they were selected the pure graphene and boron-nitride nano system, in addition doped with Al atom.…”

Section: Applicationmentioning

confidence: 99%

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

Alghazaly,

Neamah,

Funkher

et al. 2023

JSMPM

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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.

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Section: Applicationmentioning

confidence: 99%

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

Alghazaly,

Neamah,

Funkher

et al. 2023

JSMPM

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“…UV-Visible properties are computed by the time dependingdensity function theory. Basis set used in present study was 6-31G and hybrid function B3LYP [24].…”

Section: -Ccomputatinal Detailsmentioning

confidence: 99%

Investigation Ability of Two-Dimensional Nano Materials for Detection Toxic Gases

2021

IJETER

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In this study, pure graphene nano-ribbon were used to detect toxic gases under study, which are carbon monoxide, hydro cyanide and methane. The study focused on describing graphene nano-ribbons as sensors for these gases and their use in environmental applications. Quantitative computing methods have been used to calculate the properties of the ground state by density function theory (DFT) and the properties of the stationary state, it was computed by using the time-dependent Schrödinger equation. Ground-state calculations include geometric optimization, total energy, ionization potential, electron affinity, molecular orbit energies, energy gap, adsorption energy and infrared spectrum. Whereas, the time-dependent Schrödinger equation calculations included the UV-Visible spectrum calculations, in order to characterize them as detectors of toxic gases. It was found by studying the adsorption of pure graphene nano-ribbons is sensitive to carbon monoxide, clearly and higher than hydro cyanide and methane. Also, as a result of the chemical reaction, there is a clear effect on the values of the energy gap, the ionization potential, and other associated properties. The effect of the chemical reaction continues at an adsorption distance of 2 angstroms from the surface. As for the infrared radiation calculations, it showed that the appearance of free radicals of adsorbed gases on the surface of the nano-ribbons is a clear evidence of the occurrence of chemical reaction with high energy. Through the results, the calculations of the UV-visible spectrum showed a clear shift in the computed spectrum at the ranges of high-energy interaction (34.0385-22.3212) and (15.7433-3.3246) electron volts for both nano-ribbons.

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“…BN mechanisms to modify the structural, electronic, and optical properties of BN nanoribbons. As an example, in report [11] Mohammed et al reported a decrease of the band gap of a BN nanosystem from 5.9 to 3.1 eV, changing its electronic behavior from insulator to semiconductor. Doping has also been reported to enhance the electrical conductivity [12,13].…”

Section: Introductionmentioning

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.

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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.

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Studying the adsorption energy of CO gas molecule in different nano-systems using density function theory

Cited by 3 publications

References 21 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

Investigation Ability of Two-Dimensional Nano Materials for Detection Toxic Gases

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

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