Adsorption, intercalation and sensing of helium on yttrium functionalized open edge boron nitride: A first principle DFT and TDDFT study

The scavenging and detection of sulfur hexafluoride (SF6) decomposition products (SO2, H2S, SO2F2, SOF2) critically matters to the stable and safe operation of gas-insulated switchgear (GIS) equipment. In this paper, the Rh-doped nitrogen vacancy boron nitride monolayer (Rh-VNBN) is proposed as a gas scavenger and sensor for the above products. The computational processes are applied to investigate the configurations, adsorption and sensing processes, and electronic properties in the gas/Rh-VNBN systems based on the first-principle calculations. The binding energy (Eb) of the Rh-VNBN reaches −8.437 eV, while the adsorption energy (Ead) and band gap (BG) indicate that Rh-VNBN exhibits outstanding adsorption and sensing capabilities. The density of state (DOS) analysis further explains the mechanisms of adsorption and sensing, demonstrating the potential use of Rh-VNBN in sensors and scavengers of SF6 decomposition products. This study is meaningful as it explores new gas scavengers and sensors of SF6 decomposition products to allow the operational status assessment of GIS equipment.

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First-principle studies of electronic structure and C-doping effect in boron nitride nanoribbon

Chemical Physics Letters ◽

10.1016/j.cplett.2007.09.038 ◽

2007 ◽

Vol 447 (4-6) ◽

pp. 181-186 ◽

Cited By ~ 141

Author(s):

A.J. Du ◽

Sean C. Smith ◽

G.Q. Lu

Keyword(s):

Electronic Structure ◽

Boron Nitride ◽

Doping Effect ◽

First Principle ◽

C Doping

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Effects of C1–3-doping on electronic and structural properties of Stone–Wales defective boron nitride nanotubes as well as their NO gas sensitivity

RSC Advances ◽

10.1039/c5ra20920j ◽

2016 ◽

Vol 6 (14) ◽

pp. 11353-11369 ◽

Cited By ~ 5

Author(s):

Hossein Roohi ◽

Layla Maleki

Keyword(s):

Boron Nitride ◽

Structural Properties ◽

Boron Nitride Nanotubes ◽

First Principle ◽

Chemical Sensitivity ◽

Gas Sensitivity ◽

Electronic And Structural Properties

In this work, a first principle exploration was performed to investigate the electronic and structural properties of C-doped Stone–Wales (SW) defective (6,0) single-walled boron nitride nanotubes (BNNTs) as well as their chemical sensitivity toward NO gas using DFT approach.

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Tuning Electronic Structures of BN and C Double-Wall Hetero-Nanotubes

Journal of Nanomaterials ◽

10.1155/2015/326294 ◽

2015 ◽

Vol 2015 ◽

pp. 1-9 ◽

Cited By ~ 1

Author(s):

Xueran Liu ◽

Meijun Han ◽

Xinjiang Zhang ◽

Haijun Hou ◽

Shaoping Pang ◽

...

Keyword(s):

Boron Nitride ◽

Electric Field ◽

Electronic Structures ◽

Density Functional ◽

Transverse Electric ◽

First Principle ◽

Generalized Gradient ◽

Functional Theory ◽

Generalized Gradient Approximation ◽

Double Wall

First principle calculations based on density functional theory with the generalized gradient approximation were carried out to investigate the energetic and electronic properties of carbon and boron nitride double-wall hetero-nanotubes (C/BN-DWHNTs) with different chirality and size, including an armchair (n,n) carbon nanotube (CNT) enclosed in (m,m) boron nitride nanotube (BNNT) and a zigzag (n, 0) CNT enclosed in (m, 0) BNNT. The electronic structure of these DWHNTs under a transverse electric field was also investigated. The ability to tune the band gap with changing the intertube distance (di) and imposing an external electric field (F) of zigzag DWHNTs provides the possibility for future electronic and electrooptic nanodevice applications.

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