Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa 2 O 4 (111) Surfaces for Gas Sensors
In: Applied Sciences, Vol 12, Iss 5978, Jg. 12 (2022), Heft 5978, p 5978
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Zugriff:
We performed first-principles calculations to study the adsorption of the CO molecules on both clean and Pd-doped ZnGa 2 O 4 (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 2 O 4 (111) surfaces exhibit maximum work function changes of −0.55 eV and −0.79 eV, respectively. The work function change of Pd-doped ZnGa 2 O 4 (111) for detecting CO is 1.43 times higher than that of the clean ZnGa 2 O 4 (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 2 O 4 -based gas sensors doped by palladium can improve the sensitivity of detecting CO molecules.
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Ab Initio Studies of Work Function Changes of CO Adsorption on Clean and Pd-Doped ZnGa 2 O 4 (111) Surfaces for Gas Sensors
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Autor/in / Beteiligte Person: | Tung, Jen-Chuan ; Huang, Shih-Wei ; Pai, Che-An ; Horng, Ray-Hua ; Chang, Cheng-Chung ; Hung, Dun-Ru ; Liu, Po-Liang |
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Zeitschrift: | Applied Sciences, Vol 12, Iss 5978, Jg. 12 (2022), Heft 5978, p 5978 |
Veröffentlichung: | MDPI AG, 2022 |
Medientyp: | academicJournal |
DOI: | 10.3390/app12125978 |
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