Adsorption behaviour of SO₂ and SOF₂ gas on Rh-doped BNNT: a DFT study

Abstract

As the insulating medium, SF₆ is widely used in gas insulation equipment. Partial discharge and local overheating can cause the decomposition of SF₆, resulting in a decrease in insulation strength of the equipment. The detection of SF₆ decomposition gas can be used for on-line insulation detection of gas insulation equipment in electric power industry. In order to develop a new sensor gas sensing material for gas detecting. In this work, based on the first-principles density functional calculation (DFT) method of DMol³, the adsorption of SF₆ decomposition gas on (5,0) Z-type Rh-BNNT in different ways was explored. The adsorption energy, adsorption distance, charge transfer as well as density of states were discussed. The results show that the adsorption strength between SO₂ molecule with Rh-BNNT is larger than with SOF₂ molecule, combined with desorption time, theoretically predicts Rh -BNNT have the potential to be a material for SO₂ gas sensors.

GRAPHICAL ABSTRACT

KEYWORDS:

• SF₆ decomposed gases
• Rh decorated BNNT
• adsorption
• density functional theory

Acknowledgements

Xiaoxing Zhang conceived and designed the research, Zhenwei Chen performed the research and wrote this manuscript while Dachang Chen, Hao Cui and Ju Tang helped analyse data.

Disclosure statement

No potential conflict of interest was reported by the authors.