Theoretical study of rhodium doped single walled carbon nanotube to detecting NF3: A first principle study

• Published in: Materials letters Vol. 307; p. 130980
• Main Authors: Hu, Gang, Cao, Zhengqin, Yao, Qiang, Zhou, Changli, Wei, Gang
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 15.01.2022; Elsevier BV
• Subjects: Adsorption; Carbon nanotubes; Condition monitoring; Decomposition; Density functional theory; First principles; Gas mixtures; Gas sensors; Materials science; NF3; Rhodium; Sensors; SF6/N2 gas mixtures; Single wall carbon nanotubes; Carbon nanotubes; NF3; Sensors; Rh; SF6/N2 gas mixtures
• ISSN: 0167-577X; 1873-4979
• DOI: 10.1016/j.matlet.2021.130980

•All results suggested that the process of NF3 adsorbing on Rh-SWCNT is exothermic.•Based on the simulation, the interaction between NF3 and Rh-SWCNT is chemisorption.•F adsorption mode are probably the best mode for NF3 adsorbing on Rh-SWCNT.•The recovery time are 8.633 s and 0.506 s in F adsorption mode and N adsorption mode respectively.•Considering the nice adsorption properties and short recovery time, Rh-SWCNT could be used to detect NF3. The gas sensing properties of Rh doped single walled carbon nanotube to NF3, one of the key decomposition gas production of SF6/N2 gas mixtures, are explored based on density functional theory in this paper. The results suggest that the process of NF3 adsorbing on Rh-SWCNT is exothermic, and the F adsorption mode are probably the best mode for NF3 adsorbing on Rh-SWCNT. Rh-SWCNT surface has a nice gas sensing upon NF3 gas. All the works provide a theoretical adsorption information of Rh-SWCNT as gas sensor material for the detection of NF3 in the application of condition monitoring and defect diagnosis in SF6/N2 gas mixtures insulated equipment based on decomposition components.