Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study

Abdulsattar, Mudar Ahmed; Abed, Hussein Hakim; Jabbar, Rashid Hashim; Almaroof, Nazar Mudher

doi:10.1016/j.jmgm.2020.107791

Cited by 29 publications

(6 citation statements)

References 30 publications

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“…The properties of the sensed gas are of great importance in the sensing operation [74]. NO 2 gas decomposes at temperatures well below room temperature as it passes over a catalyst such as Ag [75].…”

Section: Resultsmentioning

confidence: 99%

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

Abdulsattar¹,

Hussein²,

Kahaly³

2023

JOR

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In the present work, a density functional theory (DFT) calculation to simulate reduced graphene oxide (rGO) hybrid with zinc oxide (ZnO) nanoparticle's sensitivity to NO2 gas is performed. In comparison with the experiment, DFT calculations give acceptable results to available bond lengths, lattice parameters, X-ray photoelectron spectroscopy (XPS), energy gaps, Gibbs free energy, enthalpy, entropy, etc. to ZnO, rGO, and ZnO/rGO hybrid. ZnO and rGO show n-type and p-type semiconductor behavior, respectively. The formed p-n heterojunction between rGO and ZnO is of the staggering gap type. Results show that rGO increases the sensitivity of ZnO to NO2 gas as they form a hybrid. ZnO/rGO hybrid has a higher number of vacancies that can be used to attract oxygen atoms from NO2 and change the resistivity of the hybrid. The combined reduction of oxygen from NO2 and NO can give a very high value of the Gibbs free energy of reaction that explains the ppb level sensitivity of the ZnO/rGO hybrid. The dissociation of NO2 in the air reduces the sensitivity of the ZnO/rGO hybrid at temperatures higher than 300 ̊C.

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Section: Resultsmentioning

confidence: 99%

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

Abdulsattar¹,

Hussein²,

Kahaly³

2023

JOR

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“…Energy from exchange-correlation sources is combined with HF exchange in the hybrid functional B3LYP [42]. 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].…”

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

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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.

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“…Computational analysis con rmed physisorption of H 2 on experimentally synthesized 2D SnO 2 disks [14]. It was established that the highest formaldehyde gassensitive range of SnO 2 is con ned between the ash point and autoignition temperatures of formaldehyde [15]. DFT analysis is required to understand gas-adsorption mechanism in an intricate manner.…”

Section: Introductionmentioning

confidence: 92%

Investigation of the adsorption mechanism of formaldehyde on pure and Pt- doped rutile SnO2 (110) surfaces: a theoretical analysis via first principles study

Gulshanah

Bhattacharjee

2023

Preprint

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This work presents an extensive study for analysing the adsorption mechanism of formaldehyde on pure and Pt-doped rutile SnO2 (110) surfaces via Density Functional Theory (DFT) method. Out of the two suitable surface sites for Pt-doping, namely, Sn5c and Sn6c, the latter was found to be more suitable for Pt-doping. Three formaldehyde configurations were considered, η1(O)-straight, η1(O)-tilted and η2(O,C)-tilted. It was found that after Pt-substitution, the adsorption energies for η1(O)-tilted and η2(O,C)-tilted formaldehyde geometries were improved. This improvement could be due to strengthened interaction between formaldehyde and Sn5c sites after doping, and also due to the surface coverage induced by the tilt angle of the gas molecule w.r.t the surface. Also, the overall adsorption energy values were better for the tilted configurations rather than the straight geometry. Bader charge analysis results show the presence of both chemisorption as well as physisorption for tilted formaldehyde geometry, whereas only chemisorption has been observed in case of straight orientation. Charge density difference (CDD) plots visually verified the above stated results. Total density of states show the injection of additional electronic states near zero energy (Fermi energy) level after Pt-doping and an additional peak upon introduction of the gas molecule.

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Effect of formaldehyde properties on SnO2 clusters gas sensitivity: A DFT study

Cited by 29 publications

References 30 publications

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

Effect of reduced graphene oxide hybridization on ZnO nanoparticles sensitivity to NO2 gas: A DFT study

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

Investigation of the adsorption mechanism of formaldehyde on pure and Pt- doped rutile SnO2 (110) surfaces: a theoretical analysis via first principles study

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