Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study

Abstract

The efficacy of an Al₈P₈ double nanoring as a sensor for sulfur hexafluoride (SF₆) decomposition gases (H₂S, HF, SO₂, SO₂F₂, and SOF₂) is investigated using density functional theory with the PBE0-D4 functional and def2-TZVP basis set. Additionally, highly accurate DLPNO-CCSD(T)/cc-pVTZ single-point energy calculations are employed to refine the interaction energies. Interaction energies ranging from − 43.31 to − 63.92 kJ mol^− 1 are reported, with H₂S exhibiting the strongest adsorption. SO₂ adsorption induces the most significant change in the HOMO-LUMO gap, narrowing it to 1.34 eV from 3.18 eV, which suggests a substantial enhancement in electrical conductivity upon interaction. NCI analysis reveals a diverse range of interaction types, including hydrogen bonding and van der Waals interactions, contributing to the adsorption behavior. Rapid recovery times are observed, indicating the reusability of the sensor. The findings demonstrate that the Al₈P₈ double nanoring shows promise as a sensitive, selective, and reusable sensor, particularly for SO₂, with potential applications in industrial gas leak detection and environmental safety monitoring.