Adsorption and sensing for SF₆ decomposed gases by Pt-BN monolayer: a DFT study

Abstract

To investigate the application of metal-doped two-dimensional (2D) nanomaterials for SF₆ decomposed gases sensors, density functional theory (DFT) calculations are used for studying adsorption performance, sensing performance and electronic behaviour. In this study, Pt-doped h-BN (Pt-BN) monolayer is first proposed to analyse adsorption and sensing performance for typical SF₆ decomposed gases (H₂S, SO₂, SOF₂, SO₂F₂). The stable geometric structure of Pt-BN monolayer is proposed by comparing different possible sites. The adsorption energy (E_ad) of H₂S, SO₂, SOF₂ and SO₂F₂ on Pt-BN monolayer is −2.284 eV, −2.565 eV, −2.425 eV, and −1.543 eV, respectively. The adsorption energy and band gap (BG) of Pt-BN/gas adsorption system suggest that Pt-BN monolayer has ideal adsorption and sensing performance of these gases. Furthermore, the analysis of density of state (DOS) elucidates the adsorption and sensing mechanism. The above calculations and analysis are of importance to investigate Pt-BN monolayer as the novel SF₆ decomposed gases scavenger and sensor for equipment insulation.

GRAPHICAL ABSTRACT

KEYWORDS:

• Pt-doped BN (Pt-BN) monolayer
• adsorption and sensing performance
• SF₆ decomposed gases
• first-principle theory
• density functional theory (DFT)

Acknowledgements

Jia-Yu Li and Peng Wang conceived and designed the research, Jia-Yu Li performed the research and wrote this manuscript while Shakeel Akram helped analyse data.

Disclosure statement

No potential conflict of interest was reported by the authors.