| Autor: |
Yanlin Yu, Mingan Fu, Huaizhang Gu, Lei Wang, Wanxiu Liu, Qian Xie, Guojiang Wu |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
|
| Zdroj: |
Crystals, Vol 14, Iss 6, p 504 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2073-4352 |
| DOI: |
10.3390/cryst14060504 |
| Popis: |
The catalytic efficiency of oxygen reduction catalysts is notably influenced by the dissociative adsorption of O2. We conducted a systematic investigation into the dissociative adsorption of O2 on the Ag3Au(111) surface using ab initio density functional theory (DFT) calculations. Our computational findings indicate that adsorption the configuration designated t-b-t exhibits favorable energetics on the Ag3Au(111) surface. Regarding the dissociation of O2, we identified a reasonable dissociation pathway, which proceeds from the initial t-b-t state to the creation of two oxygen atoms that occupy a set of neighboring fcc sites. Furthermore, our analysis indicates that the adsorption of O2 on the Ag3Au(111) surface is less favored thermodynamically and more difficult to dissociate than that on the Ag(111) surface. This study furnishes a theoretical framework elucidating the prospective utilization of Ag-Au alloy in the capacity of oxygen reduction catalysts. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
|
