Computational demystification of iron carbonyls formation under syngas environment

Computational demystification of iron carbonyls formation under syngas environment

<p dir="ltr">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 cont...

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Bibliographic Details
Main Author: El Tayeb Bentria (9904024) (author)
Other Authors: Prathamesh Mahesh Shenai (17978848) (author), Stefano Sanvito (1294110) (author), Heesoo Park (1604989) (author), Laurent Karim Béland (19326088) (author), Nicholas Laycock (17150956) (author), Fedwa El Mellouhi (18513243) (author)
Published: 2024
Subjects:
Engineering
Chemical engineering
Materials engineering
Iron Pentacarbonyl (IPC)
Carbon Monoxide (CO)
Fe Containing Metallic Surfaces
Gas Reforming Conditions
Catalytic Reactions
Density Functional Theory (DFT)
Computational Modeling
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