The development of high-performance sensing materials for detecting or removing SF6 decomposition gases is crucial for gas-insulated switchgear (GIS). In this work, the adsorption characteristics of the pristine porphyrin (Pr) and Fe-doped porphyrin (FePr) monolayers towards SF6 decomposition gases were investigated using the first-principles calculations. Additionally, the electronic properties and sensing-mechanism were also examined. The findings indicate that both Pr and FePr monolayers exhibit thermodynamic stability. The intrinsic Pr monolayer only exhibits a moderate affinity towards the SO2 molecule, however, its poor sensitivity of the Pr monolayer renders it unsuitable as the sensing-material. In contrast, the FePr monolayer exhibits favorable adsorption strength towards all five toxic gases (H2S, SO2, SOF2, SO2F2, HF). The FePr monolayer exhibits chemisorption towards SO2/SOF2 gases, Furthermore, the microscopic mechanism of gases-substrate interaction is elucidated through the analysis of charge density difference, charge transfer, and density of states. Moreover, the FePr has excellent sensitivity for H2S, SO2, SO2F2, SOF2 and HF molecules owing to the significant variations of the band gap, electrical conductivity and work function. In addition, the τ of H2S, SO2, and SOF2 is 12.6 μs, 18.5 s and 15.4 s at 298 K, respectively. Our calculated results can offer theoretical guidance for the practical application of FePr-based sensing materials to detect SF6 decompositions gases.
The design of the good-performance materials for toxic formaldehyde (CH2O)-gas-detection is critical for environmental preservation and human health. In this work, density functional theory (DFT) calculations were employed to investigate the adsorption behavior and electronic properties of CH2O on transition metal (TM)-doped phthalocyanine monolayers. Our results prove that PdPc and RuPc monolayers are thermodynamically stable. Analysis of the adsorption energy showed that the CH2O gas molecule was chemisorbed on the RuPc monolayer, while it was physisorbed on the PdPc nanosheet. The microcosmic interaction mechanism within the gas-adsorbent system was revealed by analyzing the density of states, the charge-density difference, the electron-density distribution, and the Hirshfeld charge transfer. Additionally, the RuPc monolayer was highly sensitive to CH2O due to the obvious changes in electrical conductivity, and the recovery time of CH2O molecule was predicted to be 2427 s at room temperature. Therefore, the RuPc monolayer can be regarded as a promising gas-sensing material for CH2O detection.
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