Mn/Fe-doped ZrSe2 for SF6 decomposition gas adsorption: a theoretical study

Abstract

In this study, we investigate the adsorption characteristics of intrinsic ZrSe₂ and Mn/Fe-doped ZrSe₂ for SF₆ decomposition gases (H₂S, SO₂, SO₂F₂, SOF₂) using first-principles calculations. Pristine ZrSe₂ shows limited adsorption capacity for these gases. However, Mn and Fe doping significantly enhances the adsorption performance. Mn-doped ZrSe₂ exhibits remarkable adsorption advantages, with adsorption energy increasing significantly for H₂S and SO₂, and a near-zero bandgap for SO₂, indicating optimal conductivity and the highest sensitivity. Fe-doped ZrSe₂ shows a selective advantage for SO₂ and SOF₂ adsorption. Mn and Fe doping can optimize ZrSe₂'s electronic structure, improving its adsorption and detection capabilities for SF₆ decomposition gases, and provide a theoretical foundation for designing high-performance gas sensors based on ZrSe₂.