Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas Sensors
We performed first-principles calculations to study the adsorption of the CO molecules on both clean and Pd-doped ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces. The adsorption reaction and work function of the CO adsorption models were examined. The CO molecules on the clean an...
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MDPI AG
2022-06-01
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| Online Access: | https://www.mdpi.com/2076-3417/12/12/5978 |
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| author | Jen-Chuan Tung Shih-Wei Huang Che-An Pai Ray-Hua Horng Cheng-Chung Chang Dun-Ru Hung Po-Liang Liu |
| author_facet | Jen-Chuan Tung Shih-Wei Huang Che-An Pai Ray-Hua Horng Cheng-Chung Chang Dun-Ru Hung Po-Liang Liu |
| author_sort | Jen-Chuan Tung |
| collection | DOAJ |
| description | We performed first-principles calculations to study the adsorption of the CO molecules on both clean and Pd-doped ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces. The adsorption reaction and work function of the CO adsorption models were examined. The CO molecules on the clean and Pd-doped ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces exhibit maximum work function changes of −0.55 eV and −0.79 eV, respectively. The work function change of Pd-doped ZnGa<sub>2</sub>O<sub>4</sub>(111) for detecting CO is 1.43 times higher than that of the clean ZnGa<sub>2</sub>O<sub>4</sub>(111). In addition, the adsorption energy is also significantly reduced from −1.88 eV to −3.36 eV without and with Pd atoms, respectively. The results demonstrate ZnGa<sub>2</sub>O<sub>4</sub>-based gas sensors doped by palladium can improve the sensitivity of detecting CO molecules. |
| first_indexed | 2024-03-10T00:30:50Z |
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| id | doaj.art-aff710e149c943cdbec0e33706c923ba |
| institution | Directory Open Access Journal |
| issn | 2076-3417 |
| language | English |
| last_indexed | 2024-03-10T00:30:50Z |
| publishDate | 2022-06-01 |
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| record_format | Article |
| series | Applied Sciences |
| spelling | doaj.art-aff710e149c943cdbec0e33706c923ba2023-11-23T15:25:42ZengMDPI AGApplied Sciences2076-34172022-06-011212597810.3390/app12125978Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas SensorsJen-Chuan Tung0Shih-Wei Huang1Che-An Pai2Ray-Hua Horng3Cheng-Chung Chang4Dun-Ru Hung5Po-Liang Liu6Center for General Education, Chang Gung University, Taoyuan 33302, TaiwanDepartment of Surgery, Show Chwan Memorial Hospital, Changhua City 50008, TaiwanGraduate Institute of Precision Engineering, National Chung Hsing University, Taichung 402, TaiwanInstitute of Electronics, National Yang Ming Chiao Tung University, Hsinchu 30010, TaiwanIntelligent Minimally-Invasive Device Center, National Chung Hsing University, Taichung 402, TaiwanGraduate Institute of Precision Engineering, National Chung Hsing University, Taichung 402, TaiwanGraduate Institute of Precision Engineering, National Chung Hsing University, Taichung 402, TaiwanWe performed first-principles calculations to study the adsorption of the CO molecules on both clean and Pd-doped ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces. The adsorption reaction and work function of the CO adsorption models were examined. The CO molecules on the clean and Pd-doped ZnGa<sub>2</sub>O<sub>4</sub>(111) surfaces exhibit maximum work function changes of −0.55 eV and −0.79 eV, respectively. The work function change of Pd-doped ZnGa<sub>2</sub>O<sub>4</sub>(111) for detecting CO is 1.43 times higher than that of the clean ZnGa<sub>2</sub>O<sub>4</sub>(111). In addition, the adsorption energy is also significantly reduced from −1.88 eV to −3.36 eV without and with Pd atoms, respectively. The results demonstrate ZnGa<sub>2</sub>O<sub>4</sub>-based gas sensors doped by palladium can improve the sensitivity of detecting CO molecules.https://www.mdpi.com/2076-3417/12/12/5978first-principles calculationZnGa<sub>2</sub>O<sub>4</sub> surfacework functionpalladium |
| spellingShingle | Jen-Chuan Tung Shih-Wei Huang Che-An Pai Ray-Hua Horng Cheng-Chung Chang Dun-Ru Hung Po-Liang Liu Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas Sensors Applied Sciences first-principles calculation ZnGa<sub>2</sub>O<sub>4</sub> surface work function palladium |
| title | Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas Sensors |
| title_full | Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas Sensors |
| title_fullStr | Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas Sensors |
| title_full_unstemmed | Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas Sensors |
| title_short | Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa<sub>2</sub>O<sub>4</sub>(111) Surfaces for Gas Sensors |
| title_sort | ab initio studies of work function changes of co adsorption on clean and pd doped znga sub 2 sub o sub 4 sub 111 surfaces for gas sensors |
| topic | first-principles calculation ZnGa<sub>2</sub>O<sub>4</sub> surface work function palladium |
| url | https://www.mdpi.com/2076-3417/12/12/5978 |
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