Acetone and Toluene Gas Sensing by WO3: Focusing on the Selectivity from First Principle Calculations

Trioni, Mario Italo; Cargnoni, Fausto; Americo, Stefano; Pargoletti, Eleonora; Chiarello, Gian Luca; Cappelletti, Giuseppe

doi:10.3390/nano12152696

Open AccessArticle

Acetone and Toluene Gas Sensing by WO₃: Focusing on the Selectivity from First Principle Calculations

by

Mario Italo Trioni

^1,2,*

,

Fausto Cargnoni

¹

,

Stefano Americo

^2,†,

Eleonora Pargoletti

²

,

Gian Luca Chiarello

²

and

Giuseppe Cappelletti

^2,*

¹

National Research Council of Italy, Institute of Chemical Sciences and Technologies “Giulio Natta”, Via Golgi 19, 20133 Milano, Italy

²

Department of Chemistry, University of Milano, Via Golgi 19, 20133 Milano, Italy

^*

Authors to whom correspondence should be addressed.

^†

Current address: Center for Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.

Nanomaterials 2022, 12(15), 2696; https://doi.org/10.3390/nano12152696

Submission received: 22 June 2022 / Revised: 1 August 2022 / Accepted: 3 August 2022 / Published: 5 August 2022

(This article belongs to the Special Issue Nanostructures for Surfaces, Catalysis and Sensing)

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Abstract

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 WO₃ 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 WO₃ 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.

Keywords: monoclinic WO₃; gas sensing; chemiresistor; acetone; toluene; selectivity; Density Functional Theory

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MDPI and ACS Style

Trioni, M.I.; Cargnoni, F.; Americo, S.; Pargoletti, E.; Chiarello, G.L.; Cappelletti, G. Acetone and Toluene Gas Sensing by WO₃: Focusing on the Selectivity from First Principle Calculations. Nanomaterials 2022, 12, 2696. https://doi.org/10.3390/nano12152696

AMA Style

Trioni MI, Cargnoni F, Americo S, Pargoletti E, Chiarello GL, Cappelletti G. Acetone and Toluene Gas Sensing by WO₃: Focusing on the Selectivity from First Principle Calculations. Nanomaterials. 2022; 12(15):2696. https://doi.org/10.3390/nano12152696

Chicago/Turabian Style

Trioni, Mario Italo, Fausto Cargnoni, Stefano Americo, Eleonora Pargoletti, Gian Luca Chiarello, and Giuseppe Cappelletti. 2022. "Acetone and Toluene Gas Sensing by WO₃: Focusing on the Selectivity from First Principle Calculations" Nanomaterials 12, no. 15: 2696. https://doi.org/10.3390/nano12152696

APA Style

Trioni, M. I., Cargnoni, F., Americo, S., Pargoletti, E., Chiarello, G. L., & Cappelletti, G. (2022). Acetone and Toluene Gas Sensing by WO₃: Focusing on the Selectivity from First Principle Calculations. Nanomaterials, 12(15), 2696. https://doi.org/10.3390/nano12152696

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Acetone and Toluene Gas Sensing by WO₃: Focusing on the Selectivity from First Principle Calculations

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