Theoretical investigation of FeMnPc, Fe2Pc, Mn2Pc monolayers as a potential gas sensors for nitrogenous toxic gases

Ma, Yingying; Xiong, Huihui; Gan, Lei; Deng, Gengfeng

doi:10.1016/j.surfin.2024.103910

Cited by 5 publications

(1 citation statement)

References 60 publications

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“…Table S5 compares the sensing performance of defective diamane to other 2D materials. Several sensing materials (such as Ru 3 -modified SnS 2 , Fe 2 PC, and C 3 N 2 monolayer) have obvious response to gas adsorption but suffer from long room-temperature recovery times. The moderate adsorption of toxic gases on defective diamane ensures the reusability of the gas sensor.…”

Section: Resultsmentioning

confidence: 99%

Defective Diamane: A Superior Sensor for Toxic Gases Capture and Detection with Excellent Selectivity, Sensitivity, and Reversibility at Room Temperature

Liu,

Yang,

Cheng

et al. 2024

Langmuir

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The toxic gases emitted from industrial production have caused significant damage to the environment and human health, necessitating efficient gas sensors for their detection and removal. In this work, first-principles calculations are employed to investigate the potential application of diamanes for high-performance toxic gas sensors. The results show that nine gas molecules (CO, CO 2 , NO, NO 2 , NH 3 , SO 2 , N 2 , O 2 , and H 2 O) are physisorbed on pristine diamane by weak van der Waals interactions. After introducing H/F defects, diamane can effectively capture specific toxic gases (CO, NO, NO 2 , and SO 2 ) in the presence of interfering gases (N 2 , O 2 , and H 2 O), suggesting excellent selectivity and antiinterference ability. Orbital hybridization and significant charge redistribution between gas molecules and defective diamane dominate the enhanced adsorbate−substrate interactions. More importantly, the high sensitivity and good reversibility of defective diamane for detecting CO, NO, and SO 2 molecules enable its reuse as a superior resistance-type gas sensor. Our calculations provide valuable insights into the potential of defective diamane for detecting toxic gases and shed light on the practical application of novel carbon-based materials in the gas-sensing field.

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Section: Resultsmentioning

confidence: 99%