p-CuO/n-ZnO Heterojunction Structure for the Selective Detection of Hydrogen Sulphide and Sulphur Dioxide Gases: A Theoretical Approach

Albargi, Hasan B.; Ammar, H.Y.; Badran, H.M.; Algadi, Hassan

doi:10.3390/coatings11101200

Cited by 6 publications

(1 citation statement)

References 68 publications

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“…Furthermore, SO 2 causes skin burning, eye irritation and respiratory system inflammation, and may cause death [ 7 , 13 , 14 , 15 ]. Therefore, several attempts have been made to utilize many materials as sorbents and detectors for H 2 S and SO 2 gases, such as fullerene-like gallium nitride [ 16 ], CuO(111) surface [ 17 ], pristine graphene and graphene oxide [ 18 ], NH-decorated graphene [ 8 ], activated carbon, [ 19 , 20 ], pillared clays [ 21 ], zeolites [ 22 ], p-CuO/n-ZnO Heterojunction [ 23 ], Cu (100) and Au (100) surfaces [ 24 , 25 ], Cu doped MoSe 2 [ 12 ], monolayer Janus MoSSe [ 26 ], aza-macrocycle [ 27 ], Cu-modified and Cu-embedded WSe 2 monolayers [ 28 ], porous N 4 O 4 -donor macrocyclic Schiff base [ 29 ] and MgO (100) surfaces [ 10 ].…”

Section: Introductionmentioning

confidence: 99%

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

et al. 2022

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Theoretical calculations based on the Density Functional Theory (DFT) have been performed to investigate the interaction of H2S as well SO2 gaseous molecules at the surfaces of Be12O12 and Mg12O12 nano-cages. The results show that a Mg12O12 nano-cage is a better sorbent than a Be12O12 nano-cage for the considered gases. Moreover, the ability of SO2 gas to be adsorbed is higher than that of H2S gas. The HOMO–LUMO gap (Eg) of Be12O12 nano-cage is more sensitive to SO2 than H2S adsorption, while the Eg value of Mg12O12 nano-cage reveals higher sensitivity to H2S than SO2 adsorption. The molecular dynamic calculations show that the H2S molecule cannot be retained at the surface of a Be12O12 nano-cage within 300–700 K and cannot be retained on a Mg12O12 nano-cage at 700 K, while the SO2 molecule can be retained at the surfaces of Be12O12 and Mg12O12 nano-cages up to 700 K. Moreover, the thermodynamic calculations indicate that the reactions between H2S as well SO2 with Be12O12 and Mg12O12 nano-cages are exothermic. Our results suggest that we can use Be12O12 and Mg12O12 nano-cages as sorbents as well as sensors for H2S and SO2 gases.

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Section: Introductionmentioning

confidence: 99%

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

et al. 2022

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Enhanced sensing performance of carboxymethyl cellulose sodium to hydrogen sulphide gas and methylene blue dye by constructing CuO@ZnO core/shell heterostructure: A DFT/TD-DFT study

Badry,

Nada,

El-Nahass

et al. 2023

Opt Quant Electron

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Anthropogenic air and water pollution are two of the world's most serious public health threats, causing around 9 million fatalities each year. Accordingly, CuO, ZnO, and CuO@ZnO core/shell structures were optimized utilizing the time-dependent density functional theory (TD-DFT) method to study the effect of CuO@ZnO core/shell on the sensitivity of carboxymethyl cellulose sodium (CMC). Absorption spectra and optical band gap (Eg) have been investigated utilizing the TD-DFT method. The calculated Eg values for CuO and ZnO equal 1.23 and 3.29 eV, respectively, which agree well with those reported in the literature. The effects of H2S gas and methylene blue dye (MB) adsorption on the electronic characteristics of dimer CMC /CuO@ZnO structures were investigated in terms of TDM, HOMO/LUMO energy, and molecular electrostatic potential (MESP). The TDM in dimer CMC/CuO@ZnO structure was increased to 72.152 and 67.606 Debye, while ΔE was reduced by 6.42% and 82.57% due to the adsorption of H2S and MB dye, respectively. This means that it has a faster response to MB than to H2S. Additionally, MESP confirms the increased reactivity of dimer CMC/CuO@ZnO due to the adsorption process. As a result, dimer CMC/CuO@ZnO structures appear to be attractive candidates for H2S and MB dye sensing applications.

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Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage

Munsif,

Ayub,

Nur-e-Alam

et al. 2023

Computational and Theoretical Chemistry

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p-CuO/n-ZnO Heterojunction Structure for the Selective Detection of Hydrogen Sulphide and Sulphur Dioxide Gases: A Theoretical Approach

Cited by 6 publications

References 68 publications

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

Mg12O12 and Be12O12 Nanocages as Sorbents and Sensors for H2S and SO2 Gases: A Theoretical Approach

Enhanced sensing performance of carboxymethyl cellulose sodium to hydrogen sulphide gas and methylene blue dye by constructing CuO@ZnO core/shell heterostructure: A DFT/TD-DFT study

Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage

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