ZnO Fullerene-like Cage as a Potential Sensor for SO Detection

ZnO Fullerene-like Cage as a Potential Sensor for SO Detection

A computational study based on density functional theory calculations was performed to investigate the potential possibility of using Zn 12 O 12 fullerene-like cage as an electronic sensor for SO 2 detection. For adsorption of SO 2 on the Zn 12 O 12 nanocage, three stable configurations were identif...

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Main Authors: Mohammad T. Baei, Mohammad Bigdeli Tabar, Saeedeh Hashemian
Format: Article
Language:English
Published: Hindawi - SAGE Publishing 2013-05-01
Series:Adsorption Science & Technology
Online Access:https://doi.org/10.1260/0263-6174.31.5.469
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spelling doaj-edc7c673bc4e48e6b4e1967bab67ee972021-04-02T11:44:39ZengHindawi - SAGE PublishingAdsorption Science & Technology0263-61742048-40382013-05-013110.1260/0263-6174.31.5.469ZnO Fullerene-like Cage as a Potential Sensor for SO DetectionMohammad T. Baei0Mohammad Bigdeli Tabar1Saeedeh Hashemian2 Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran Physics Group, Science Department, Islamic Azad University, Islamshahr Branch, P.O. Box 33135-369, Islamshahr, Tehran, Iran Department of Chemistry, Yazd Branch, Islamic Azad University, Yazd, IranA computational study based on density functional theory calculations was performed to investigate the potential possibility of using Zn 12 O 12 fullerene-like cage as an electronic sensor for SO 2 detection. For adsorption of SO 2 on the Zn 12 O 12 nanocage, three stable configurations were identified. The energy gap of Zn 12 O 12 nanocage is very sensitive to the presence of SO 2 molecule. The energy gap decreases from 4.19 eV in the free nanocage to 1.88 eV in the SO 2 -adsorbed form. This phenomenon increases the electrical conductivity of the nanocage. Considerable changes in the highest occupied molecular orbital/lowest unoccupied molecular orbital energy gap, short recovery time, high sensitivity, high electrical conductivity and also energetic favourability of the Zn 12 O 12 nanocage suggest that Zn 12 O 12 may be a potential sensor for SO 2 detection.https://doi.org/10.1260/0263-6174.31.5.469
collection DOAJ
language English
format Article
sources DOAJ
author Mohammad T. Baei
Mohammad Bigdeli Tabar
Saeedeh Hashemian
spellingShingle Mohammad T. Baei
Mohammad Bigdeli Tabar
Saeedeh Hashemian
ZnO Fullerene-like Cage as a Potential Sensor for SO Detection
Adsorption Science & Technology
author_facet Mohammad T. Baei
Mohammad Bigdeli Tabar
Saeedeh Hashemian
author_sort Mohammad T. Baei
title ZnO Fullerene-like Cage as a Potential Sensor for SO Detection
title_short ZnO Fullerene-like Cage as a Potential Sensor for SO Detection
title_full ZnO Fullerene-like Cage as a Potential Sensor for SO Detection
title_fullStr ZnO Fullerene-like Cage as a Potential Sensor for SO Detection
title_full_unstemmed ZnO Fullerene-like Cage as a Potential Sensor for SO Detection
title_sort zno fullerene-like cage as a potential sensor for so detection
publisher Hindawi - SAGE Publishing
series Adsorption Science & Technology
issn 0263-6174
2048-4038
publishDate 2013-05-01
description A computational study based on density functional theory calculations was performed to investigate the potential possibility of using Zn 12 O 12 fullerene-like cage as an electronic sensor for SO 2 detection. For adsorption of SO 2 on the Zn 12 O 12 nanocage, three stable configurations were identified. The energy gap of Zn 12 O 12 nanocage is very sensitive to the presence of SO 2 molecule. The energy gap decreases from 4.19 eV in the free nanocage to 1.88 eV in the SO 2 -adsorbed form. This phenomenon increases the electrical conductivity of the nanocage. Considerable changes in the highest occupied molecular orbital/lowest unoccupied molecular orbital energy gap, short recovery time, high sensitivity, high electrical conductivity and also energetic favourability of the Zn 12 O 12 nanocage suggest that Zn 12 O 12 may be a potential sensor for SO 2 detection.
url https://doi.org/10.1260/0263-6174.31.5.469
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AT mohammadbigdelitabar znofullerenelikecageasapotentialsensorforsodetection
AT saeedehhashemian znofullerenelikecageasapotentialsensorforsodetection
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