Adsorption and gas sensitivity properties of graphene and Rh-decorated graphene towards SF6 decomposed gases: A DFT study

• Published in: Diamond and related materials 2024-06, Vol.146, p.111163, Article 111163
• Main Authors: Yu, Yushu, Zhao, Liang, Jiang, Gang, Ma, Shiyin
• Format: Article
• Language: English
• Subjects: DFT; Recovery time; Rh-modified graphene; Sensitivity; SF6 decomposed gases
• ISSN: 0925-9635; 1879-0062
• DOI: 10.1016/j.diamond.2024.111163

In order to solve the serious threat of SF6 decomposed gases (H2S, SO2, SOF2, SO2F2) to the stable operation of electrical equipment. In this study, the geometric structure, adsorption energy, density of states (DOS), sensitivity based on band structure and recovery time of H2S, SO2, SOF2, SO2F2 on graphene and Rh-modified graphene (Rh-graphene) were investigated computationally by density functional theory (DFT). The geometric structure of Rh-graphene was optimized with an average Rh-C bond length of 1.891 Å. According to the analysis of DOS and band structure, the electrical conductivity has a little effect of the Rh-graphene compared with pristine graphene, but Rh modification can regulate the band gap of graphene. The adsorption energy (Ead) and the sensitivity (S) at work temperature indicate that graphene has ideal adsorption and sensing properties for SO2 and Rh-graphene reflects the excellent applicability as the SO2 and SO2F2 gases sensor with the sensitivity of approximately −99 % and −60 %, respectively. The Graphene/SO2 system owns the minimum recovery time of 2154.3 ps. The recovery time of Rh-graphene/H2S and SOF2 is several orders of magnitude smaller than Rh-graphene/SO2 and SO2F2. The analysis of DOS and band structure was used to explain the sensing mechanism. The study would lay a theoretical foundation for the development of SF6 decomposed gases sensor for electrical equipment insulation. [Display omitted] •Adsorption, sensitivity, recovery time and electronic behavior of SF6 decomposed gases on graphene and Rh-modified graphene were investigated systematically.•The adsorption energy and the sensitivity indicate that graphene has ideal adsorption and sensing properties for SO2 and Rh-graphene reflects the excellent applicability as the SO2 and SO2F2 gases sensor.•The analysis of density of state (DOS) and band structure illustrates the sensing mechanism and further prove the applicability of graphene and Rh-graphene for SF6 decomposed gases.