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Open AccessArticle

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

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Department of Materials Science and Engineering, School of Engineering Sciences, CBAS, University of Ghana, Legon P.O. Box LG 77, Ghana
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Department of Computer Engineering, School of Engineering Sciences, CBAS, University of Ghana, Legon P.O. Box LG 77, Ghana
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Department of Biomedical Engineering, School of Engineering Sciences, CBAS, University of Ghana, Legon P.O. Box LG 77, Ghana
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Department of Physics, Ghana Private Mail Bag, Kwame Nkrumah University of Science and Technology, Kumasi 00233, Ghana
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Author to whom correspondence should be addressed.
Molecules 2021, 26(1), 120; https://doi.org/10.3390/molecules26010120
Received: 30 November 2020 / Revised: 21 December 2020 / Accepted: 24 December 2020 / Published: 29 December 2020
(This article belongs to the Special Issue Fundamental Aspects of Chemical Bonding)
Phosgene (COCl2), 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 COCl2. 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 COCl2 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. View Full-Text
Keywords: phosgene; boron nitride; carbon nanotube; DFT; LDA phosgene; boron nitride; carbon nanotube; DFT; LDA
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MDPI and ACS Style

Kweitsu, E.O.; Armoo, S.K.; Kan-Dapaah, K.; Abavare, E.K.K.; Dodoo-Arhin, D.; Yaya, A. Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach. Molecules 2021, 26, 120. https://doi.org/10.3390/molecules26010120

AMA Style

Kweitsu EO, Armoo SK, Kan-Dapaah K, Abavare EKK, Dodoo-Arhin D, Yaya A. Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach. Molecules. 2021; 26(1):120. https://doi.org/10.3390/molecules26010120

Chicago/Turabian Style

Kweitsu, Emmanuel O.; Armoo, Stephen K.; Kan-Dapaah, Kwabena; Abavare, Eric K.K.; Dodoo-Arhin, David; Yaya, Abu. 2021. "Comparative Study of Phosgene Gas Sensing Using Carbon and Boron Nitride Nanomaterials—A DFT Approach" Molecules 26, no. 1: 120. https://doi.org/10.3390/molecules26010120

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