ZnO Fullerene-like Cage as a Potential Sensor for SO Detection
| Autor: | Mohammad T. Baei, Mohammad Bigdeli Tabar, Saeedeh Hashemian |
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| Jazyk: | angličtina |
| Rok vydání: | 2013 |
| Předmět: | |
| Zdroj: | Adsorption Science & Technology, Vol 31 (2013) |
| Druh dokumentu: | article |
| ISSN: | 0263-6174 2048-4038 |
| DOI: | 10.1260/0263-6174.31.5.469 |
| Popis: | 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. |
| Databáze: | Directory of Open Access Journals |
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