Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle Calculations
Sensitivity and selectivity are the two major parameters that should be optimized in chemiresistive devices with boosted performances towards Volatile Organic Compounds (VOCs). Notwithstanding a plethora of metal oxides/VOCs combinations that have been investigated so far, a close inspection based o...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-08-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/12/15/2696 |
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| author | Mario Italo Trioni Fausto Cargnoni Stefano Americo Eleonora Pargoletti Gian Luca Chiarello Giuseppe Cappelletti |
| author_facet | Mario Italo Trioni Fausto Cargnoni Stefano Americo Eleonora Pargoletti Gian Luca Chiarello Giuseppe Cappelletti |
| author_sort | Mario Italo Trioni |
| collection | DOAJ |
| description | Sensitivity and selectivity are the two major parameters that should be optimized in chemiresistive devices with boosted performances towards Volatile Organic Compounds (VOCs). Notwithstanding a plethora of metal oxides/VOCs combinations that have been investigated so far, a close inspection based on theoretical models to provide guidelines to enhance sensors features has been scarcely explored. In this work, we measured experimentally the sensor response of a WO<sub>3</sub> chemiresistor towards gaseous acetone and toluene, observing a two orders of magnitude higher signal for the former. In order to gain insight on the observed selectivity, Density Functional Theory was then adopted to elucidate how acetone and toluene molecules adsorption may perturb the electronic structure of WO<sub>3</sub> due to electrostatic interactions with the surface and hybridization with its electronic structure. The results of acetone adsorption suggest the activation of the carbonyl group for reactions, while an overall lower charge redistribution on the surface and the molecule was observed for toluene. This, combined with acetone’s higher binding energy, justifies the difference in the final responses. Notably, the presence of surface oxygen vacancies, characterizing the nanostructure of the oxide, influences the sensing performances. |
| first_indexed | 2024-03-09T10:06:11Z |
| format | Article |
| id | doaj.art-15b4467105684318a364a7d6a17ebf7e |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-09T10:06:11Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-15b4467105684318a364a7d6a17ebf7e2023-12-01T23:04:44ZengMDPI AGNanomaterials2079-49912022-08-011215269610.3390/nano12152696Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle CalculationsMario Italo Trioni0Fausto Cargnoni1Stefano Americo2Eleonora Pargoletti3Gian Luca Chiarello4Giuseppe Cappelletti5National Research Council of Italy, Institute of Chemical Sciences and Technologies “Giulio Natta”, Via Golgi 19, 20133 Milano, ItalyNational Research Council of Italy, Institute of Chemical Sciences and Technologies “Giulio Natta”, Via Golgi 19, 20133 Milano, ItalyDepartment of Chemistry, University of Milano, Via Golgi 19, 20133 Milano, ItalyDepartment of Chemistry, University of Milano, Via Golgi 19, 20133 Milano, ItalyDepartment of Chemistry, University of Milano, Via Golgi 19, 20133 Milano, ItalyDepartment of Chemistry, University of Milano, Via Golgi 19, 20133 Milano, ItalySensitivity and selectivity are the two major parameters that should be optimized in chemiresistive devices with boosted performances towards Volatile Organic Compounds (VOCs). Notwithstanding a plethora of metal oxides/VOCs combinations that have been investigated so far, a close inspection based on theoretical models to provide guidelines to enhance sensors features has been scarcely explored. In this work, we measured experimentally the sensor response of a WO<sub>3</sub> chemiresistor towards gaseous acetone and toluene, observing a two orders of magnitude higher signal for the former. In order to gain insight on the observed selectivity, Density Functional Theory was then adopted to elucidate how acetone and toluene molecules adsorption may perturb the electronic structure of WO<sub>3</sub> due to electrostatic interactions with the surface and hybridization with its electronic structure. The results of acetone adsorption suggest the activation of the carbonyl group for reactions, while an overall lower charge redistribution on the surface and the molecule was observed for toluene. This, combined with acetone’s higher binding energy, justifies the difference in the final responses. Notably, the presence of surface oxygen vacancies, characterizing the nanostructure of the oxide, influences the sensing performances.https://www.mdpi.com/2079-4991/12/15/2696monoclinic WO<sub>3</sub>gas sensingchemiresistoracetonetolueneselectivity |
| spellingShingle | Mario Italo Trioni Fausto Cargnoni Stefano Americo Eleonora Pargoletti Gian Luca Chiarello Giuseppe Cappelletti Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle Calculations Nanomaterials monoclinic WO<sub>3</sub> gas sensing chemiresistor acetone toluene selectivity |
| title | Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle Calculations |
| title_full | Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle Calculations |
| title_fullStr | Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle Calculations |
| title_full_unstemmed | Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle Calculations |
| title_short | Acetone and Toluene Gas Sensing by WO<sub>3</sub>: Focusing on the Selectivity from First Principle Calculations |
| title_sort | acetone and toluene gas sensing by wo sub 3 sub focusing on the selectivity from first principle calculations |
| topic | monoclinic WO<sub>3</sub> gas sensing chemiresistor acetone toluene selectivity |
| url | https://www.mdpi.com/2079-4991/12/15/2696 |
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