Pd-doped h-BN monolayer: a promising gas scavenger for SF6 insulation devices

• Published in: Adsorption : journal of the International Adsorption Society Vol. 26; no. 4; pp. 619 - 626
• Main Authors: Ma, Shouxiao, Li, Dajian, Rao, Xiajin, Xia, Xiaofei, Su, Yi, Lu, Yufeng
• Format: Journal Article
• Language: English
• Published: New York Springer US 01-05-2020; Springer Nature B.V
• Subjects: Adsorption; Chemical bonds; Chemistry; Chemistry and Materials Science; Decomposition; Detection; Doping; Engineering Thermodynamics; Gas sensors; Heat and Mass Transfer; Industrial Chemistry/Chemical Engineering; Insulation; Monolayers; Nanomaterials; Room temperature; Surfaces and Interfaces; Thin Films; decomposed species; Pd-doping; SF; BN monolayer; DFT method
• ISSN: 0929-5607; 1572-8757
• DOI: 10.1007/s10450-020-00226-3

h
-BN monolayer as a novel 2D nanomaterial has raised great attention for sensing application in recent years. In this work, we using DFT method investigate the Pd-doping behavior on the pristine
h
-BN monolayer as well as related adsorption and sensing performance upon three SF
6
decomposed species to explore its sensing potential. Our results indicate that n-typing doping is identified after Pd atom is doped on the
h
-BN monolayer, forming a novel chemical bond of Pd–N with length of 2.16 Å. The adsorption performance of Pd–BN monolayer upon SF
6
decomposed species is in order as SOF
2
 > SO
2
 > SO
2
F
2
, with
E
ad
of 0.94, 0.83 and 0.48 eV, respectively. After gas adsorption, the bandgap of Pd–BN monolayer is remarkably changed, making it possible for use of a resistance-type gas sensor. The sensitivity is obtained as − 41.04%, − 108.14% and 2.55% for SO
2
, SOF
2
and SO
2
F
2
systems, respectively, which implies the superior sensing behavior upon SOF
2
at room temperature. Our work is meaningful to propose a novel sensing nanomaterial for detection of SF
6
decomposed species, bridging the distance to evaluate the operation status of SF
6
insulation devices.