First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF6 Decomposition Products

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 Calculations on Structures and Properties of Diamond-Like B2(CN)3 Compounds

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.487.164 ◽

2011 ◽

Vol 487 ◽

pp. 164-168

Author(s):

Dong Xu Li ◽

Dong Li Yu ◽

Jing Lu

Keyword(s):

Boron Nitride ◽

Band Structure ◽

Cubic Boron Nitride ◽

Geometry Optimization ◽

Hard Material ◽

First Principle ◽

Density Of State ◽

First Principle Calculations ◽

Structures And Properties ◽

N Compounds

Diamond-like B-C-N compounds have the excellent potential properties like diamond or cubic boron nitride. In this paper, diamond-like B2(CN)3compound has been studied by first principle calculations. After geometry optimization, hexagonal and monoclinic B2(CN)3models were obtained. According to the band structure and density of state calculated, they are conducting. The relative stability was proved using elastic constants calculated by Born criterion. The monoclinic B2(CN)3is one of hard material with theoretical Vickers hardness 38 GPa.

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Chemical Detection of SF6 Decomposition Products Generated by AC and DC Corona Discharges Using a Carbon Nanotube Gas Sensor

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.699.909 ◽

2013 ◽

Vol 699 ◽

pp. 909-914 ◽

Cited By ~ 4

Author(s):

Ryuta Shou ◽

Kazuyoshi Hata ◽

Michihiko Nakano ◽

Junya Suehiro

Keyword(s):

Carbon Nanotube ◽

Gas Sensor ◽

High Voltage ◽

Sulfur Hexafluoride ◽

Power Transmission ◽

Sensor Response ◽

Chemical Detection ◽

Corona Discharges ◽

Decomposition Products ◽

Sf6 Decomposition

This paper describes application of carbon nanotube (CNT) gas sensor to chemical detection of sulfur hexafluoride (SF6) decomposition products generated by AC or DC corona discharge, aiming to develop a new diagnosis method of gas-insulated switchgear (GIS) filled with high pressure SF6 gas. Currently, most of GIS are designed and operated for conventional high voltage AC (HVAC) power transmission lines. Moreover, in recent years, the electrical power industry has shown a trend shifting from HVAC to high voltage DC power transmission, which has many advantages such as high power capacity and low power loss.This technological trend motivated us to explore and expand the application of CNT gas sensor to detection of SF6 decomposition products generated by AC and DC corona discharges. It was found that the CNT gas sensor exhibited significant response to AC and DC corona discharges and its dependency on the DC voltage polarity. In order to elucidate the mechanism of the polarity effect, SF6 decomposition products were analyzed by Fourier transform infrared spectroscopy as well as using a gas detection tube. Based on comparison between the polarity effects on the CNT sensor response and the decomposition products, a possible contribution of hydrogen fluoride to the CNT gas sensor response was suggested.

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The sensing mechanism of N-doped SWCNTs toward SF6 decomposition products: A first-principle study

Applied Surface Science ◽

10.1016/j.apsusc.2018.01.247 ◽

2018 ◽

Vol 440 ◽

pp. 846-852 ◽

Cited By ~ 39

Author(s):

Yingang Gui ◽

Chao Tang ◽

Qu Zhou ◽

Lingna Xu ◽

Zhongyong Zhao ◽

...

Keyword(s):

First Principle ◽

Decomposition Products ◽

Sensing Mechanism ◽

Sf6 Decomposition

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Electronic and optical properties of O-doped porous boron nitride: A first principle study

Journal of Solid State Chemistry ◽

10.1016/j.jssc.2021.122139 ◽

2021 ◽

Vol 299 ◽

pp. 122139

Author(s):

Yan Liu ◽

Lanlan Li ◽

Qiaoling Li ◽

Xinghua Zhang ◽

Zunming Lu ◽

...

Keyword(s):

Optical Properties ◽

Boron Nitride ◽

First Principle ◽

Electronic And Optical Properties

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A Research on Complex FastICA Algorithm Based UNB Signal Detection

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.219-220.1584 ◽

2011 ◽

Vol 219-220 ◽

pp. 1584-1588

Author(s):

Shi Kai Zhang

Keyword(s):

Computer Simulation ◽

Signal Detection ◽

Cost Function ◽

Communication Technology ◽

Modulation Method ◽

First Principle ◽

Modulation Format ◽

High Efficient ◽

Fastica Algorithm ◽

Potential Use

Spectrum is limited, in order to develop high efficient modem, Complex FastICA algorithm is studied about its potential use in UNB signal detection. First, principle of Complex FastICA is presented, kurtosis and cost function are analyzed, and realization of Complex FastICA is given; then, M-EBPSK modulation method is supposed as a kind of UNB modulation format, UNB-ICA model for UNB received signal with interference and noise is presented by analyzing the characteristics of M-EBPSK modulation; finally, computer simulation is done by using nosy UNB-ICA model based on Complex FastICA Algorithm, the experimental results show that Complex FastICA Algorithm can suppress the interference and improve detection BER in contrast to the traditional methods, it is hopeful that the method can be used in UNB communication technology.

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Mono- and Bi-Molecular Adsorption of SF6 Decomposition Products on Pt Doped Graphene: A First-Principles Investigation

Applied Sciences ◽

10.3390/app8102010 ◽

2018 ◽

Vol 8 (10) ◽

pp. 2010 ◽

Cited By ~ 2

Author(s):

Yongqian Wu ◽

Shaojian Song ◽

Dachang Chen ◽

Xiaoxing Zhang

Keyword(s):

Single Molecule ◽

First Principles ◽

Density Functional ◽

Energy Gap ◽

Adsorption Parameters ◽

Functional Theory ◽

Decomposition Products ◽

Before And After ◽

Doped Graphene ◽

Sf6 Decomposition

Based on the first-principles of density functional theory, the SF6 decomposition products including single molecule (SO2F2, SOF2, SO2), double homogenous molecules (2SO2F2, 2SOF2, 2SO2) and double hetero molecules (SO2 and SOF2, SO2 and SO2F2, SOF2 and SO2F2) adsorbed on Pt doped graphene were discussed. The adsorption parameters, electron transfer, electronic properties and energy gap was investigated. The adsorption of SO2, SOF2 and SO2F2 on the surface of Pt-doped graphene was a strong chemisorption process. The intensity of chemical interactions between the molecule and the Pt-graphene for the above three molecules was SO2F2 > SOF2 > SO2. The change of energy gap was also studied and according to the value of energy gap, the conductivity of Pt-graphene before and after adsorbing different gas molecules can be evaluated.

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Regulation of Hole Concentration and Mobility and First-Principle Analysis of Mg-Doping in InGaN Grown by MOCVD

Materials ◽

10.3390/ma14185339 ◽

2021 ◽

Vol 14 (18) ◽

pp. 5339

Author(s):

Lian Zhang ◽

Rong Wang ◽

Zhe Liu ◽

Zhe Cheng ◽

Xiaodong Tong ◽

...

Keyword(s):

First Principles ◽

Metalorganic Chemical Vapor Deposition ◽

Hole Concentration ◽

Chemical Vapor ◽

Hole Mobility ◽

Nitrogen Vacancy ◽

First Principle ◽

Mg Doping ◽

Limiting Condition ◽

P Type

This work studied the regulation of hole concentration and mobility in p-InGaN layers grown by metalorganic chemical vapor deposition (MOCVD) under an N-rich environment. By adjusting the growth temperature, the hole concentration can be controlled between 6 × 1017/cm3 and 3 × 1019/cm3 with adjustable hole mobility from 3 to 16 cm2/V.s. These p-InGaN layers can meet different requirements of devices for hole concentration and mobility. First-principles defect calculations indicate that the p-type doping of InGaN at the N-rich limiting condition mainly originated from Mg substituting In (MgIn). In contrast with the compensation of nitrogen vacancy in p-type InGaN grown in a Ga-rich environment, the holes in p-type InGaN grown in an N-rich environment were mainly compensated by interstitial Mg (Mgi), which has very low formation energy.

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