Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: a DFT study

Abdulridha, Shaima K.; Abdulsattar, Mudar Ahmed; Hussein, Mohammed T.

doi:10.1007/s11224-022-01987-z

Cited by 2 publications

(1 citation statement)

References 42 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For light atoms such as C and O, 6-311G** basic states were adopted in this investigation [43,44]. Scaling factors with a value of 0.967 were employed to account for the frequency of vibration [45,46]. The geometric analysis was carried out using Gaussian View 05 software, while the computations were carried out using Gaussian 09W software [47,48], as illustrated in Fig.…”

Section: Methodsmentioning

confidence: 99%

Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory

Khalaf,

Hussein

2024

IJP

View full text Add to dashboard Cite

The study focused on the thermodynamics characteristics such as (Gibbs free energy, heat capacity, entropy and enthalpy) and spectroscopic properties like (IR spectra, reduced masses, and force constant) of coronene (C24) and reduced coronene oxide (C24OX) where X =1–5 as a function of number of oxygen atoms and temperature from (298-398) oK. Density functional theory was used in the methodology with the basis sets 6-311G** and the hybrid functional B3LYP (Becke, 3-parameters, Lee-Yang-Parr), utilizing the Gaussian 09W program. Gaussian view 05 was used as a complementary program to calculate the geometrical structures. The Gibbs free energy and enthalpy decrease (negative sign) with increased oxygen atoms and temperature, indicating an exergonic reaction. The entropy and heat capacity increased with the number of oxygen atoms and temperature. The spectroscopic characteristics were compared with experimental results, particularly the longitudinal optical modes of vibration for graphene and graphene oxide (1585 - 1582) cm-1, which were in good agreement.

show abstract

Section: Methodsmentioning

confidence: 99%

Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory

Khalaf,

Hussein

2024

IJP

View full text Add to dashboard Cite

show abstract

Properties of Thin Film Composites of rGO–SnO₂ and Modeling of Ultraviolet Laser‐Induced Conductivity Decay

de Almeida,

Fonseca,

de Oliveira

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

Reduced graphene oxide (rGO) and tin dioxide (SnO2) form composites in a wide range of SnO2/rGO proportions, which are deposited as thin films on borosilicate glass and silica substrates. The rGO proportion affects the SnO2 optical properties and the sample surface, as observed by optical transmittance and confocal and scanning electron microscopies images, mainly for high proportion of rGO. For low proportion, the presence of small surface islands may contribute to optical confinement. The evaluated bandgap is basically from the SnO2 matrix unless the presence of rGO affects the optical absorption edge. Monochromatic ultraviolet light from a He–Cd laser (325 nm) irradiating on the composite film increases the conductivity, giving rise to the phenomenon of persistent photoconductivity (PPC), even very close to room temperature. Modeling by considering mainly the SnO2/rGO interface barrier for electron transport, yield an interface energy barrier of 250 meV. The strong response to ultraviolet light and the phenomenon of PPC indicates potential application in amplifiers, which could be adjusted by doping with rare‐earth ions, such as Er3+ in the SnO2 matrix.

show abstract

Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: a DFT study

Cited by 2 publications

References 42 publications

Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory

Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory

Properties of Thin Film Composites of rGO–SnO₂ and Modeling of Ultraviolet Laser‐Induced Conductivity Decay

Contact Info

Product

Resources

About

Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: a DFT study

Cited by 2 publications

References 42 publications

Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory

Thermodynamic and Spectroscopic Properties Investigation of Coronene as a Function of the Number of Oxygen Atoms and Temperature via Density Functional Theory

Properties of Thin Film Composites of rGO–SnO2 and Modeling of Ultraviolet Laser‐Induced Conductivity Decay

Contact Info

Product

Resources

About

Properties of Thin Film Composites of rGO–SnO₂ and Modeling of Ultraviolet Laser‐Induced Conductivity Decay