Bimetallic Phthalocyanine Monolayers as Promising Materials for Toxic H₂S, SO₂, and SOF₂ Gas Detection: Insights from DFT Calculations

Abstract

The development of a high-performance gas sensor for the rapid and efficient detection of harmful SF 6 decomposition gases (H 2 S, SO 2, and SOF 2 ) is crucial for equipment environmental monitoring and safeguarding human health. In this work, first-principles calculations were conducted to assess the adsorption performance and sensing characteristics of these decomposition gases on two-dimensional metal-dimer-modified phthalocyanine (Mn 2 Pc, Tc 2 Pc, and MnTcPc) surfaces. The results demonstrate that the Mn 2 Pc, Tc 2 Pc, and MnTcPc monolayers possess enhanced structural stability. The Mn 2 Pc, Tc 2 Pc, and MnTcPc monolayer materials show strong adsorption capabilities (| E ads | > 0.90 eV) and significant electron transfer (| Q t | > 0.017 e) and interact favorably with the aforementioned toxic gases, indicating their superior adsorption capacities for SOF 2, SO 2, and H 2 S. The microscopic interaction mechanisms between SF 6 -decomposed gas molecules and the Mn 2 Pc, Tc 2 Pc, and MnTcPc nanosheets are elucidated through analyses of electron density distribution, differential charge distribution, and density of states. Furthermore, upon absorption of H 2 S, SO 2, and SOF 2, the work function and band gap energy of the Mn 2 Pc, Tc 2 Pc, and MnTcPc monolayers undergo significant changes, and the magnetic moments of the Mn 2 Pc, Tc 2 Pc, and MnTcPc monolayers also exhibit substantial alterations, suggesting high sensitivity to H 2 S, SO 2, and SOF 2 . Considering the balance of adsorption strength, sensitivity, and recovery time, the single-layer films of Mn 2 Pc, Tc 2 Pc, and MnTcPc are deemed to be gas-sensing materials with significant potential, suitable for the development of sustainable gas sensors targeting H 2 S, SO 2, and SOF 2 with effective recovery capabilities.

Topics & Concepts