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Gas-Sensing Performance of Metal Oxide Heterojunction Materials for SF₆ Decomposition Gases: A DFT Study.

ABSTRACT: The online monitoring of GIS equipment can be realized through detecting SF₆ decomposition gasses. Metal oxide heterojunctions are widely used as gas-sensing materials. In this study, the structural and electrical properties of In₂O₃-ZnO and TiO₂-ZnO heterojunctions were analyzed based on density functional theory calculations. After heterojunction structural optimization, the electrical conductivity of these two heterojunctions was enhanced compared to each intrinsic model, and the electrical conductivity is ranked as follows: In₂O₃-ZnO heterojunction > TiO₂-ZnO heterojunction. The gas-sensing response of these two heterojunctions to four SF₆ decomposition gasses, H₂S, SO₂, SOF₂, and SO₂F₂, was investigated. For gas adsorption systems, the adsorption energy, charge transfer, density of states, charge difference density, and frontier molecular orbitals were calculated to analyze the adsorption and gas-sensing performance. For gas adsorption on the In₂O₃-ZnO heterojunction surface, the induced conductivity changes are in the following order: H₂S > SO₂F₂ > SOF₂ > SO₂. For gas adsorption on the TiO₂-ZnO heterojunction surface, H₂S and SOF₂ increase conductivity, and SO₂ and SO₂F₂ decrease conductivity.

SUBMITTER: Zeng T

PROVIDER: S-EPMC11311645 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature

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Publications

Gas-Sensing Performance of Metal Oxide Heterojunction Materials for SF6 Decomposition Gases: A DFT Study.

Zeng Tingting T Ma Donglin D Gui Yingang Y

International journal of molecular sciences 20240723 15

The online monitoring of GIS equipment can be realized through detecting SF6 decomposition gasses. Metal oxide heterojunctions are widely used as gas-sensing materials. In this study, the structural and electrical properties of In2O3-ZnO and TiO2-ZnO heterojunctions were analyzed based on density functional theory calculations. After heterojunction structural optimization, the electrical conductivity of these two heterojunctions was enhanced compared t ...[more]

PMID: 39125580

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Project description:The applications of 3D inorganic nanomaterials in environmental and agriculture monitoring have been exploited continuously; however, the utilization of semiconductor nanoclusters, especially for detecting warfare agents, has not been fully investigated yet. To fill this gap, the molecular modelling of novel inorganic semiconductor nanocluster Ga12As12 as a sensor for phosgene gas (highly toxic for living things and the environment) is accomplished employing benchmark DFT and TD-DFT investigations. Computational tools have been applied to explore different adsorption sites and the potential sensing capability of the Ga12As12 nanoclusters. The calculated adsorption energy (-21.34 ± 2.7 kcal mol-1) for ten selected complexes, namely, Pgn-Cl@4m-ring (MS1), Pgn-Cl@6m-ring (MS2), Pgn-Cl@XY66 (MS3), Pgn-O@4m-ring (MS4), Pgn-O@XY66 (MS5), Pgn-O@XY64 (MS6), Pgn-O@Y (MS7), Pgn-planar@Y (MS8), Pgn-planar@X (MS9), and Pgn-planar@4m-ring (MS10), manifest the remarkable and excessive adsorption response of the studied nanoclusters. The explored molecular electronic properties, such as interaction distance (3.05 ± 0.5 Å), energy gap (∼2.17 eV), softness (∼0.46 eV), hardness (1.10 ± 0.01 eV), electrophilicity index (10.27 ± 0.45 eV), electrical conductivity (∼1.98 × 109), and recovery time (∼3 × 10-12 s-1) values, ascertain the elevated reactivity and an imperishable sensitivity of the Ga12As12 nanocluster, particularly for its complex MS8. QTAIM analysis exhibits the presence of a strong electrostatic bond (positive ∇2ρ(r) values), electron delocalization (ELF < 0.5), and a strong chemical bond (because of high all-electron density values). In addition, NBO analysis explores the lone pair electron delocalization of phosgene to the nanocluster stabilized by intermolecular charge transfer (ICT) and different kinds of non-covalent interactions. Also, the green region existence expressed by NCI analysis (between the nanocluster and adsorbate) stipulate the energetic and dominant interactions. Furthermore, the UV-Vis, thermodynamic analysis, and density of state (DOS) demonstrate the maximum absorbance (562.11 nm) and least excitation energy (2.21 eV) by the complex MS8, the spontaneity of the interaction process, and the significant changes in HOMO and LUMO energies, respectively. Thus, the Ga12As12 nanocluster has proven to be a promising influential sensing material to monitor phosgene gas in the real world, and this study will emphasize the informative knowledge for experimental researchers to use Ga12As12 as a sensor for the warfare agent (phosgene).

Dataset Information

Gas-Sensing Performance of Metal Oxide Heterojunction Materials for SF₆ Decomposition Gases: A DFT Study.

Publications

Gas-Sensing Performance of Metal Oxide Heterojunction Materials for SF<sub>6</sub> Decomposition Gases: A DFT Study.

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