Aluminum-doped silicon nanocage and boron-doped carbon nanocage as catalysts to oxygen reduction reaction (ORR): a computational investigation
The catalytic activity of Al-Si-78 and B-C-60 for ORR in acidic situation is investigated. The possible paths of studied mechanism on Al-Si-78 and B-C-60 are examined and the optimal reaction pathways are proposed. The Al-Si-78 and B-C-60 are catalyzed the ORR through three possible pathways. The ob...
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| Main Authors: | , , , |
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| Format: | Article |
| Published: |
Springer Verlag (Germany)
2020
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| Subjects: | |
| Online Access: | http://eprints.um.edu.my/36630/ |
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| Institution: | Universiti Malaya |
| Summary: | The catalytic activity of Al-Si-78 and B-C-60 for ORR in acidic situation is investigated. The possible paths of studied mechanism on Al-Si-78 and B-C-60 are examined and the optimal reaction pathways are proposed. The Al-Si-78 and B-C-60 are catalyzed the ORR through three possible pathways. The obtained over potential on Al-Si-78 and B-C-60 as catalyst are lower than Pt-catalysts. The Al-Surface-*OH and B-Surface-*OH creations are rate-determining steps on surfaces of catalysts and their increment E-a are 29.0 kJ/mol and 30.9 kJ/mol. Finally, Al-Si-78 and B-C-60 can be considered as efficient catalysts for ORR. |
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