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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Mon Sep 01 2025
Journal Name
Materials Today Chemistry
Corrigendum to ‘Revisiting the role of [BMIm]Cl ionic liquid in carboxymethyl cellulose-based polymer electrolytes: Insights from experimental and density functional theory modeling’ [Mater. Today Chem., 47 (2025), 102821]
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Lithium-based rechargeable batteries (LbRBs) are essential for applications in vehicles, wearable electronics, and large-scale energy storage due to their high energy density. However, safety concerns associated with flammable organic electrolytes hinder further development. Advancing Li-ion battery technology requires improved conductivity, energy density, and safety, particularly in the development of all-solid-state lithium-ion batteries (ASSLiBs). This work explores carboxymethyl cellulose (CMC)-based solid polymer electrolytes (SPEs) as sustainable alternatives for lithium-ion batteries. The synergistic effects of 1-butyl-3-methyl imidazolium chloride ([BMIm]Cl) ionic liquid, as a plasticizer, and lithium acetate (LiCH3COO) enhance the

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Publication Date
Wed Nov 08 2023
Journal Name
Technologies And Materials For Renewable Energy, Environment, And Sustainability: Tmrees23fr
Studying the relationship between the number of unit cells and the dislocation density of a crystal through the x-ray diffraction pattern of barium oxide nanoparticles
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In this research, the X-ray diffraction pattern was used, which was obtained experimentally after preparation of barium oxide powder. A program was used to analyze the X-ray diffraction lines of barium oxide nanoparticles, and then the particle size was calculated by using the Williamson-Hall method, where it was found that the value of the particle size is 25.356 nm. Also, the dislocation density was calculated, which is equal to1.555 x1015 (lines/nm2), and the value of the unit cell number was also calculated, as it is equal to 23831.

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Publication Date
Sat Feb 01 2020
Journal Name
Egyptian Journal Of Chemistry
Preparation and Characterization of Graphene Oxide – Attapulgite composite and its use in kinetic study of Alizarin Dye Adsorptionfrom Aqueous Media
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ATTAPULGITE clay was modified in this study by the graphene oxide sheets and the clay was diagnosed before and after modification using several techniques (Fourier-transform infrared spectroscopy FT-IR, X-ray powder diffraction XRD, Scanning electron microscope SEM , energy dispersive spectroscopy EDX ) ,The surface of the attapulgite clay (before (Ata) after modification by graphene oxide (Ata-GO) ) was applied to adsorption of the Alizarin dye from its water solutions through the application of several kinetic models (pseudo first-order model , pseudo second -order model , intraparticle diffusion model ),It was found that the practical results follow pseudo second -order model. The process of modification on the surface of the mud has imp

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Publication Date
Tue Jul 01 2008
Journal Name
Arabian Journal Of Geosciences
Sub-surface geometry of Ar Rika and Ruwah faults from gravity and magnetic surveys
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Publication Date
Wed Oct 01 2014
Journal Name
2014 44th European Microwave Conference
A low magnetic bias sub-millimetre wave semiconductor junction circulator
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Publication Date
Tue Dec 06 2016
Journal Name
Chalcogenide Letters
THEORETICAL MODELING OF THE ELECTRONIC PROPERTIES CORE AND SURFACE OF CdSe1-xTex CHALCOGENIDE NANOCRYSTALS VIA DFT CALCULATION
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Publication Date
Fri Feb 24 2023
Journal Name
Membranes
Enhanced Antifouling in Flat-Sheet Polyphenylsulfone Membranes Incorporating Graphene Oxide–Tungsten Oxide for Ultrafiltration Applications
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In this study tungsten oxide and graphene oxide (GO-WO2.89) were successfully combined using the ultra-sonication method and embedded with polyphenylsulfone (PPSU) to prepare novel low-fouling membranes for ultrafiltration applications. The properties of the modified membranes and performance were investigated using Fourier-transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), contact angle (CA), water permeation flux, and bovine serum albumin (BSA) rejection. It was found that the modified PPSU membrane fabricated from 0.1 wt.% of GO-WO2.89 possessed the best characteristics, with a 40.82° contact angle and 92.94% porosity. The permeation flux of the best membrane was the highest. The pure water permeation f

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Publication Date
Tue May 27 2025
Journal Name
Fullerenes, Nanotubes And Carbon Nanostructures
Effect of phosphoric acid plasticization on PVA/graphene oxide films: a comprehensive study of structural, thermal, optical, and electrical properties
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This study investigates the influence of phosphoric acid (H3PO4) molarity (2 M, 4 M, and 6 M) on the structural, thermal, optical, and electrical properties of polyvinyl alcohol (PVA)/20% graphene oxide (GO) composite films. X-ray diffraction analysis revealed a semi-crystalline nature for PVA, with characteristic peaks at 19.7 degrees and 42 degrees, and crystalline peaks for GO at 10.1 degrees and 39.8 degrees. The addition of H3PO4 to the PVA/GO composite resulted in the disappearance of GO crystalline peaks, suggesting reduced crystallinity. Differential scanning calorimetry revealed a reduction in both glass transition and melting temperatures as H3PO4 concentration increased. Pure PVA exhibited Tg and Tm values of 68.9 degrees C and 1

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Fabrication and characterization of zinc oxide nanorods coated by graphene oxide ZnO-NR@GO as a potential hybrid material photocatalyst
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Hybrid architecture of ZnO nanorods/graphene oxide ZnO-NRs@GO synthesized by electrostatic self-assembly methods. The morphological, optical and luminescence characteristics of ZnO-NRs@GO and ZnO-NRs thin films have been described by FESEM, TEM, HRTEM, and AFM, which refers to graphene oxide have been coated ZnO-NRs with five layers. Here we synthesis ZnO-NRs@GO by simple, cheap and environmentally friendly method, which made it favorable for huge -scale preparation in many applications such as photocatalyst. ZnO-NRs@GO was applied as a photocatalyst Rodamin 6 G (R6G) dye from water using 532 nm diode laser-induced photocatalytic process. Overall degradation of R6G/ ZnO-NRs@GO was achieved after 90 minutes of laser irradiation while it ne

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Publication Date
Tue Jun 01 2021
Journal Name
Telkomnika (telecommunication Computing Electronics And Control)
An efficient method for stamps recognition using Haar wavelet sub-bands
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