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The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study

Designing high-performance materials for the detection or removal of toxic decomposition gases of sulfur hexafluoride is crucial for both environmental monitoring and human health preservation. Based on first-principles calculations, the adsorption performance and gas-sensing properties of unsubstit...

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Autores principales: Xue, Rou, Jiang, Wen, He, Xing, Xiong, Huihui, Xie, Gang, Nie, Zhifeng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10608908/
https://www.ncbi.nlm.nih.gov/pubmed/37894617
http://dx.doi.org/10.3390/molecules28207137
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author Xue, Rou
Jiang, Wen
He, Xing
Xiong, Huihui
Xie, Gang
Nie, Zhifeng
author_facet Xue, Rou
Jiang, Wen
He, Xing
Xiong, Huihui
Xie, Gang
Nie, Zhifeng
author_sort Xue, Rou
collection PubMed
description Designing high-performance materials for the detection or removal of toxic decomposition gases of sulfur hexafluoride is crucial for both environmental monitoring and human health preservation. Based on first-principles calculations, the adsorption performance and gas-sensing properties of unsubstituted phthalocyanine (H(2)Pc) and H(2)Pc doped with 4d transition metal atoms (TM = Tc and Ru) towards five characteristic decomposition components (HF, H(2)S, SO(2), SOF(2), and SO(2)F(2)) were simulated. The findings indicate that both the TcPc and RuPc monolayers are thermodynamically and dynamically stable. The analysis of the adsorption energy indicates that H(2)S, SO(2), SOF(2), and SO(2)F(2) underwent chemisorption on the TcPc monolayer. Conversely, the HF molecules were physisorbed through interactions with H atoms. The chemical adsorption of H(2)S, SO(2), and SOF(2) occurred on the RuPc monolayer, while the physical adsorption of HF and SO(2)F(2) molecules was observed. Moreover, the microcosmic mechanism of the gas–adsorbent interaction was elucidated by analyzing the charge density differences, electron density distributions, Hirshfeld charges, and density of states. The TcPc and RuPc monolayers exhibited excellent sensitivity towards H(2)S, SO(2), and SOF(2), as evidenced by the substantial alterations in the band gaps and work functions of the TcPc and RuPc nanosheets. Our calculations hold significant value for exploring the potential chemical sensing applications of TcPc and RuPc monolayers in gas sensing, with a specific focus on detecting sulfur hexafluoride.
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spelling pubmed-106089082023-10-28 The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study Xue, Rou Jiang, Wen He, Xing Xiong, Huihui Xie, Gang Nie, Zhifeng Molecules Article Designing high-performance materials for the detection or removal of toxic decomposition gases of sulfur hexafluoride is crucial for both environmental monitoring and human health preservation. Based on first-principles calculations, the adsorption performance and gas-sensing properties of unsubstituted phthalocyanine (H(2)Pc) and H(2)Pc doped with 4d transition metal atoms (TM = Tc and Ru) towards five characteristic decomposition components (HF, H(2)S, SO(2), SOF(2), and SO(2)F(2)) were simulated. The findings indicate that both the TcPc and RuPc monolayers are thermodynamically and dynamically stable. The analysis of the adsorption energy indicates that H(2)S, SO(2), SOF(2), and SO(2)F(2) underwent chemisorption on the TcPc monolayer. Conversely, the HF molecules were physisorbed through interactions with H atoms. The chemical adsorption of H(2)S, SO(2), and SOF(2) occurred on the RuPc monolayer, while the physical adsorption of HF and SO(2)F(2) molecules was observed. Moreover, the microcosmic mechanism of the gas–adsorbent interaction was elucidated by analyzing the charge density differences, electron density distributions, Hirshfeld charges, and density of states. The TcPc and RuPc monolayers exhibited excellent sensitivity towards H(2)S, SO(2), and SOF(2), as evidenced by the substantial alterations in the band gaps and work functions of the TcPc and RuPc nanosheets. Our calculations hold significant value for exploring the potential chemical sensing applications of TcPc and RuPc monolayers in gas sensing, with a specific focus on detecting sulfur hexafluoride. MDPI 2023-10-17 /pmc/articles/PMC10608908/ /pubmed/37894617 http://dx.doi.org/10.3390/molecules28207137 Text en © 2023 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
Xue, Rou
Jiang, Wen
He, Xing
Xiong, Huihui
Xie, Gang
Nie, Zhifeng
The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study
title The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study
title_full The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study
title_fullStr The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study
title_full_unstemmed The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study
title_short The Adsorption Mechanisms of SF(6)-Decomposed Species on Tc- and Ru-Embedded Phthalocyanine Surfaces: A Density Functional Theory Study
title_sort adsorption mechanisms of sf(6)-decomposed species on tc- and ru-embedded phthalocyanine surfaces: a density functional theory study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10608908/
https://www.ncbi.nlm.nih.gov/pubmed/37894617
http://dx.doi.org/10.3390/molecules28207137
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