Ni-doped boron nitride nanotubes as promising gas sensing material for dissolved gases in transformer oil. (December 2022)

• Record Type: Journal Article
• Authors: Zhu, Hanshan; Chen, Xiangrong; Hong, Zelin; Huang, Xiaofan; Meng, Fan-Bo; Awais, Muhammad; Paramane, Ashish
• Is Part Of: Materials today communications. Volume 33(2022)
• Publication Date: 2022-12
• Subjects: Boron nitride nanotubes -- Transition metal doping -- Gas sensor -- Density functional theory; Materials science -- Periodicals; 620.11
• DOI: 10.1016/j.mtcomm.2022.104845
• Languages: English
• ISSNs: 2352-4928

Abstract

Abstract: This paper reports that the transition metals (TM), including Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn, are substituted in a perfect zigzag (8, 0) boron nitride nanotubes (BNNTs) at B-site and N-site to improve the adsorption performance of intrinsic BNNTs towards oil-dissolved gases (H2, CH4, and C2 H2 ), particularly C2 H2 . In this regard, the quantum chemical calculations are performed based on the density functional theory (DFT). The results show that the C2 H2 gas adsorption characteristic of BNNTs is selectively enhanced due to the intervention of the TM atom. The CoB, NiB, CuB, ZnB, and ZnN are preliminarily selected as potential gas sensors for C2 H2 gas based on their suitable range of adsorption energy. The sensitivity, selectivity, and recovery time of the above five structures are compared. It is found that NiB is a superior sensing material with exceptionally high sensitivity and selectivity. Moreover, the NiB presented preferable desorption properties for C2 H2 gas at room temperature, making it promising for a chemical resistance-type gas sensing device. The analysis of charge transfer and density of states illustrates that the NiB donates electrons to C2 H2, proving its superiority over the adsorption properties for C2 H2 gas over H2 and CH4 . The suitable recovery time (2.3 s), extremely high gas response value (494383%), and stable chemisorption demonstrate that the Ni-doped BNNTs at B-site can be a superior chemical gas sensor for C2 H2 gas at room temperature. Graphical Abstract: ga1