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First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products

The scavenging and detection of sulfur hexafluoride (SF(6)) decomposition products (SO(2), H(2)S, SO(2)F(2), SOF(2)) 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 prop...

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Autores principales: Shi, Zhen, Xia, Sheng-Yuan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8541247/
https://www.ncbi.nlm.nih.gov/pubmed/34685266
http://dx.doi.org/10.3390/polym13203507
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author Shi, Zhen
Xia, Sheng-Yuan
author_facet Shi, Zhen
Xia, Sheng-Yuan
author_sort Shi, Zhen
collection PubMed
description The scavenging and detection of sulfur hexafluoride (SF(6)) decomposition products (SO(2), H(2)S, SO(2)F(2), SOF(2)) 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 (E(b)) of the Rh-VNBN reaches −8.437 eV, while the adsorption energy (E(ad)) 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 SF(6) decomposition products. This study is meaningful as it explores new gas scavengers and sensors of SF(6) decomposition products to allow the operational status assessment of GIS equipment.
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spelling pubmed-85412472021-10-24 First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products Shi, Zhen Xia, Sheng-Yuan Polymers (Basel) Article The scavenging and detection of sulfur hexafluoride (SF(6)) decomposition products (SO(2), H(2)S, SO(2)F(2), SOF(2)) 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 (E(b)) of the Rh-VNBN reaches −8.437 eV, while the adsorption energy (E(ad)) 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 SF(6) decomposition products. This study is meaningful as it explores new gas scavengers and sensors of SF(6) decomposition products to allow the operational status assessment of GIS equipment. MDPI 2021-10-13 /pmc/articles/PMC8541247/ /pubmed/34685266 http://dx.doi.org/10.3390/polym13203507 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Shi, Zhen
Xia, Sheng-Yuan
First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products
title First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products
title_full First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products
title_fullStr First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products
title_full_unstemmed First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products
title_short First-Principle Study of Rh-Doped Nitrogen Vacancy Boron Nitride Monolayer for Scavenging and Detecting SF(6) Decomposition Products
title_sort first-principle study of rh-doped nitrogen vacancy boron nitride monolayer for scavenging and detecting sf(6) decomposition products
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8541247/
https://www.ncbi.nlm.nih.gov/pubmed/34685266
http://dx.doi.org/10.3390/polym13203507
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