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- Title
Computational demystification of iron carbonyls formation under syngas environment.
- Authors
Bentria, El Tayeb; Shenai, Prathamesh Mahesh; Sanvito, Stefano; Park, Heesoo; Béland, Laurent Karim; Laycock, Nicholas; El Mellouhi, Fedwa
- 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 3*) molecules; (2) an adsorbate assisted movement of iron tricarbonyl on top of the CO adlayer; and (3) the interaction of iron tricarbonyl with CO molecules from the gaseous medium eventually leading to iron adatom removal as Fe(CO)5 gas.
- Subjects
IRON carbonyls; ADSORBATES; ADATOMS; INDUSTRIAL contamination; SYNTHESIS gas; CATALYST poisoning; MOLECULAR dynamics; IRON; STEAM reforming
- Publication
NPJ Materials Degradation, 2024, Vol 8, Issue 1, p1
- ISSN
2397-2106
- Publication type
Academic Journal
- DOI
10.1038/s41529-024-00429-x