| Autor: |
El Tayeb Bentria, Prathamesh Mahesh Shenai, Stefano Sanvito, Heesoo Park, Laurent Karim Béland, Nicholas Laycock, Fedwa El Mellouhi |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
npj Materials Degradation, Vol 8, Iss 1, Pp 1-8 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
2397-2106 |
| DOI: |
10.1038/s41529-024-00429-x |
| Popis: |
Abstract Iron pentacarbonyl (IPC) gas forms upon the reaction of carbon monoxide with Fe containing metallic surfaces under gas reforming conditions. IPC formation can sometimes reach alarming levels that cause metal loss, pipeline thinning corrosion, catalyst poisoning, and contamination of sensitive industrial equipment. In this work, we demystify using multiscale computational modeling the mechanism of Iron pentacarbonyl formation: Density functional theory (DFT) is used to explore various catalytic reactions that involve a Fe adatom reacting with adsorbed carbon monoxide. Our calculated carbonyls desorption barriers on a perfect and clean Fe surface are too high to allow the carbonyls to form then desorb at temperatures |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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