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Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS

Nanostructured tungsten disulfide (WS(2)) is one of the most promising candidates for being used as active nanomaterial in chemiresistive gas sensors, as it responds to hydrogen gas at room temperature. This study analyzes the hydrogen sensing mechanism of a nanostructured WS(2) layer using near-amb...

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Autores principales: Minezaki, Tomoya, Krüger, Peter, Annanouch, Fatima Ezahra, Casanova-Cháfer, Juan, Alagh, Aanchal, Villar-Garcia, Ignacio J., Pérez-Dieste, Virginia, Llobet, Eduard, Bittencourt, Carla
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10224176/
https://www.ncbi.nlm.nih.gov/pubmed/37430534
http://dx.doi.org/10.3390/s23104623
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author Minezaki, Tomoya
Krüger, Peter
Annanouch, Fatima Ezahra
Casanova-Cháfer, Juan
Alagh, Aanchal
Villar-Garcia, Ignacio J.
Pérez-Dieste, Virginia
Llobet, Eduard
Bittencourt, Carla
author_facet Minezaki, Tomoya
Krüger, Peter
Annanouch, Fatima Ezahra
Casanova-Cháfer, Juan
Alagh, Aanchal
Villar-Garcia, Ignacio J.
Pérez-Dieste, Virginia
Llobet, Eduard
Bittencourt, Carla
author_sort Minezaki, Tomoya
collection PubMed
description Nanostructured tungsten disulfide (WS(2)) is one of the most promising candidates for being used as active nanomaterial in chemiresistive gas sensors, as it responds to hydrogen gas at room temperature. This study analyzes the hydrogen sensing mechanism of a nanostructured WS(2) layer using near-ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS) and density functional theory (DFT). The W 4f and S 2p NAP-XPS spectra suggest that hydrogen makes physisorption on the WS(2) active surface at room temperature and chemisorption on tungsten atoms at temperatures above 150 °C. DFT calculations show that a hydrogen molecule physically adsorbs on the defect-free WS(2) monolayer, while it splits and makes chemical bonds with the nearest tungsten atoms on the sulfur point defect. The hydrogen adsorption on the sulfur defect causes a large charge transfer from the WS(2) monolayer to the adsorbed hydrogen. In addition, it decreases the intensity of the in-gap state, which is generated by the sulfur point defect. Furthermore, the calculations explain the increase in the resistance of the gas sensor when hydrogen interacts with the WS(2) active layer.
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spelling pubmed-102241762023-05-28 Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS Minezaki, Tomoya Krüger, Peter Annanouch, Fatima Ezahra Casanova-Cháfer, Juan Alagh, Aanchal Villar-Garcia, Ignacio J. Pérez-Dieste, Virginia Llobet, Eduard Bittencourt, Carla Sensors (Basel) Article Nanostructured tungsten disulfide (WS(2)) is one of the most promising candidates for being used as active nanomaterial in chemiresistive gas sensors, as it responds to hydrogen gas at room temperature. This study analyzes the hydrogen sensing mechanism of a nanostructured WS(2) layer using near-ambient-pressure X-ray photoelectron spectroscopy (NAP-XPS) and density functional theory (DFT). The W 4f and S 2p NAP-XPS spectra suggest that hydrogen makes physisorption on the WS(2) active surface at room temperature and chemisorption on tungsten atoms at temperatures above 150 °C. DFT calculations show that a hydrogen molecule physically adsorbs on the defect-free WS(2) monolayer, while it splits and makes chemical bonds with the nearest tungsten atoms on the sulfur point defect. The hydrogen adsorption on the sulfur defect causes a large charge transfer from the WS(2) monolayer to the adsorbed hydrogen. In addition, it decreases the intensity of the in-gap state, which is generated by the sulfur point defect. Furthermore, the calculations explain the increase in the resistance of the gas sensor when hydrogen interacts with the WS(2) active layer. MDPI 2023-05-10 /pmc/articles/PMC10224176/ /pubmed/37430534 http://dx.doi.org/10.3390/s23104623 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
Minezaki, Tomoya
Krüger, Peter
Annanouch, Fatima Ezahra
Casanova-Cháfer, Juan
Alagh, Aanchal
Villar-Garcia, Ignacio J.
Pérez-Dieste, Virginia
Llobet, Eduard
Bittencourt, Carla
Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS
title Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS
title_full Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS
title_fullStr Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS
title_full_unstemmed Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS
title_short Hydrogen Sensing Mechanism of WS(2) Gas Sensors Analyzed with DFT and NAP-XPS
title_sort hydrogen sensing mechanism of ws(2) gas sensors analyzed with dft and nap-xps
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10224176/
https://www.ncbi.nlm.nih.gov/pubmed/37430534
http://dx.doi.org/10.3390/s23104623
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