Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study
The mechanism of CO oxidation on the WO3(001) surface for gas sensing performance has been systematically investigated by means of first principles density functional theory (DFT) calculations. Our results show that the oxidation of CO molecule on the perfect WO3(001) surface induces the formation o...
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MDPI AG
2017-08-01
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| Series: | Sensors |
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| Online Access: | https://www.mdpi.com/1424-8220/17/8/1898 |
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| author | Hua Jin Hegen Zhou Yongfan Zhang |
| author_facet | Hua Jin Hegen Zhou Yongfan Zhang |
| author_sort | Hua Jin |
| collection | DOAJ |
| description | The mechanism of CO oxidation on the WO3(001) surface for gas sensing performance has been systematically investigated by means of first principles density functional theory (DFT) calculations. Our results show that the oxidation of CO molecule on the perfect WO3(001) surface induces the formation of surface oxygen vacancies, which results in an increase of the surface conductance. This defective WO3(001) surface can be re-oxidized by the O2 molecules in the atmosphere. During this step, the active O2− species is generated, accompanied with the obvious charge transfer from the surface to O2 molecule, and correspondingly, the surface conductivity is reduced. The O2− species tends to take part in the subsequent reaction with the CO molecule, and after releasing CO2 molecule, the perfect WO3(001) surface is finally reproduced. The activation energy barriers and the reaction energies associated with above surface reactions are determined, and from the kinetics viewpoint, the oxidation of CO molecule on the perfect WO3(001) surface is the rate-limiting step with an activation barrier of about 0.91 eV. |
| first_indexed | 2024-04-14T03:20:39Z |
| format | Article |
| id | doaj.art-3df34fbafdf84fa08614ca17e94fe850 |
| institution | Directory Open Access Journal |
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| language | English |
| last_indexed | 2024-04-14T03:20:39Z |
| publishDate | 2017-08-01 |
| publisher | MDPI AG |
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| series | Sensors |
| spelling | doaj.art-3df34fbafdf84fa08614ca17e94fe8502022-12-22T02:15:19ZengMDPI AGSensors1424-82202017-08-01178189810.3390/s17081898s17081898Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT StudyHua Jin0Hegen Zhou1Yongfan Zhang2College of Chemistry and Biology Engineering, Yichun University, Yichun 336000, ChinaCollege of Chemistry and Biology Engineering, Yichun University, Yichun 336000, ChinaCollege of Chemistry, Fuzhou University, Fuzhou 350116, ChinaThe mechanism of CO oxidation on the WO3(001) surface for gas sensing performance has been systematically investigated by means of first principles density functional theory (DFT) calculations. Our results show that the oxidation of CO molecule on the perfect WO3(001) surface induces the formation of surface oxygen vacancies, which results in an increase of the surface conductance. This defective WO3(001) surface can be re-oxidized by the O2 molecules in the atmosphere. During this step, the active O2− species is generated, accompanied with the obvious charge transfer from the surface to O2 molecule, and correspondingly, the surface conductivity is reduced. The O2− species tends to take part in the subsequent reaction with the CO molecule, and after releasing CO2 molecule, the perfect WO3(001) surface is finally reproduced. The activation energy barriers and the reaction energies associated with above surface reactions are determined, and from the kinetics viewpoint, the oxidation of CO molecule on the perfect WO3(001) surface is the rate-limiting step with an activation barrier of about 0.91 eV.https://www.mdpi.com/1424-8220/17/8/1898tungsten trioxideoxidation reactionCO sensordensity functional theory |
| spellingShingle | Hua Jin Hegen Zhou Yongfan Zhang Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study Sensors tungsten trioxide oxidation reaction CO sensor density functional theory |
| title | Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study |
| title_full | Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study |
| title_fullStr | Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study |
| title_full_unstemmed | Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study |
| title_short | Insight into the Mechanism of CO Oxidation on WO3(001) Surfaces for Gas Sensing: A DFT Study |
| title_sort | insight into the mechanism of co oxidation on wo3 001 surfaces for gas sensing a dft study |
| topic | tungsten trioxide oxidation reaction CO sensor density functional theory |
| url | https://www.mdpi.com/1424-8220/17/8/1898 |
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