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Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach

Phosgene (COCl(2)), a valuable industrial compound, maybe a public safety and health risk due to potential abuse and possible accidental spillage. Conventional techniques suffer from issues related to procedural complexity and sensitivity. Therefore, there is a need for the development of simple and...

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Autores principales: Kweitsu, Emmanuel Obroni, Armoo, Stephen Kanga, Kan-Dapaah, Kwabena, Abavare, Eric Kwabena Kyeh, Dodoo-Arhin, David, Yaya, Abu
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7796043/
https://www.ncbi.nlm.nih.gov/pubmed/33383916
http://dx.doi.org/10.3390/molecules26010120
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author Kweitsu, Emmanuel Obroni
Armoo, Stephen Kanga
Kan-Dapaah, Kwabena
Abavare, Eric Kwabena Kyeh
Dodoo-Arhin, David
Yaya, Abu
author_facet Kweitsu, Emmanuel Obroni
Armoo, Stephen Kanga
Kan-Dapaah, Kwabena
Abavare, Eric Kwabena Kyeh
Dodoo-Arhin, David
Yaya, Abu
author_sort Kweitsu, Emmanuel Obroni
collection PubMed
description Phosgene (COCl(2)), a valuable industrial compound, maybe a public safety and health risk due to potential abuse and possible accidental spillage. Conventional techniques suffer from issues related to procedural complexity and sensitivity. Therefore, there is a need for the development of simple and highly sensitive techniques that overcome these challenges. Recent advances in nanomaterials science offer the opportunity for the development of such techniques by exploiting the unique properties of these nanostructures. In this study, we investigated the potential of six types of nanomaterials: three carbon-based ([5,0] CNT, C60, C70) and three boron nitride-based (BNNT, BN60, BN70) for the detection of COCl(2). The local density approximation (LDA) approach of the density functional theory (DFT) was used to estimate the adsorption characteristics and conductivities of these materials. The results show that the COCl(2) molecule adsorbed spontaneously on the Fullerene or nanocages and endothermically on the pristine zigzag nanotubes. Using the magnitude of the bandgap modulation, the order of suitability of the different nanomaterials was established as follows: PBN60 (0.19%) < PC70 (1.39%) < PC60 (1.77%) < PBNNT (27.64%) < PCNT (65.29%) < PBN70 (134.12%). Since the desired criterion for the design of an electronic device is increased conductivity after adsorption due to the resulting low power consumption, PC60 was found to be most suitable because of its power consumption as it had the largest decrease of 1.77% of the bandgap.
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spelling pubmed-77960432021-01-10 Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach Kweitsu, Emmanuel Obroni Armoo, Stephen Kanga Kan-Dapaah, Kwabena Abavare, Eric Kwabena Kyeh Dodoo-Arhin, David Yaya, Abu Molecules Article Phosgene (COCl(2)), a valuable industrial compound, maybe a public safety and health risk due to potential abuse and possible accidental spillage. Conventional techniques suffer from issues related to procedural complexity and sensitivity. Therefore, there is a need for the development of simple and highly sensitive techniques that overcome these challenges. Recent advances in nanomaterials science offer the opportunity for the development of such techniques by exploiting the unique properties of these nanostructures. In this study, we investigated the potential of six types of nanomaterials: three carbon-based ([5,0] CNT, C60, C70) and three boron nitride-based (BNNT, BN60, BN70) for the detection of COCl(2). The local density approximation (LDA) approach of the density functional theory (DFT) was used to estimate the adsorption characteristics and conductivities of these materials. The results show that the COCl(2) molecule adsorbed spontaneously on the Fullerene or nanocages and endothermically on the pristine zigzag nanotubes. Using the magnitude of the bandgap modulation, the order of suitability of the different nanomaterials was established as follows: PBN60 (0.19%) < PC70 (1.39%) < PC60 (1.77%) < PBNNT (27.64%) < PCNT (65.29%) < PBN70 (134.12%). Since the desired criterion for the design of an electronic device is increased conductivity after adsorption due to the resulting low power consumption, PC60 was found to be most suitable because of its power consumption as it had the largest decrease of 1.77% of the bandgap. MDPI 2020-12-29 /pmc/articles/PMC7796043/ /pubmed/33383916 http://dx.doi.org/10.3390/molecules26010120 Text en © 2020 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kweitsu, Emmanuel Obroni
Armoo, Stephen Kanga
Kan-Dapaah, Kwabena
Abavare, Eric Kwabena Kyeh
Dodoo-Arhin, David
Yaya, Abu
Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach
title Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach
title_full Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach
title_fullStr Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach
title_full_unstemmed Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach
title_short Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach
title_sort comparative study of phosgene gas sensing using carbon and boron nitride nanomaterials—a dft approach
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7796043/
https://www.ncbi.nlm.nih.gov/pubmed/33383916
http://dx.doi.org/10.3390/molecules26010120
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