Cargando…
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...
Autores principales: | , , , , , , , , |
---|---|
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 |
_version_ | 1785050114753036288 |
---|---|
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. |
format | Online Article Text |
id | pubmed-10224176 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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 |
work_keys_str_mv | AT minezakitomoya hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT krugerpeter hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT annanouchfatimaezahra hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT casanovachaferjuan hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT alaghaanchal hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT villargarciaignacioj hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT perezdiestevirginia hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT llobeteduard hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps AT bittencourtcarla hydrogensensingmechanismofws2gassensorsanalyzedwithdftandnapxps |