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Insights on the effect of water content in carburizing gas mixtures on the metal dusting corrosion of iron

journal contribution
submitted on 2023-10-17, 07:03 and posted on 2023-10-17, 11:36 authored by El Tayeb Bentria, Salawu Omotayo Akande, Abitha Ramesh, Nicholas Laycock, Wouter Hamer, Mousseau Normand, Charlotte Becquart, Othmane Bouhali, Fedwa El-Mellouhi

Constituents of syngas, such as water, carbon monoxide and sulfides, can cause the degradation of the steel pipes they move through, leading to carbon dusting and corrosion. In spite of considerable attention to this process, many questions remain about its origin. We conduct reactive molecular dynamics simulations of multi-grain iron systems exposed to carburizing gas mixtures to investigate the effect of water content on metal dusting corrosion. To simulate carbon monoxide (CO) dissociation followed by carbon diffusion, we employ an extended-ReaxFF potential that allows accounting for both the high C atoms coordination in bulk iron as well as the lower C coordination at the iron surface and interfaces. The reactions happening in the sample at different water concentrations and at different time frames are explored. We demonstrate that the presence of water on a clean Fe surface promotes different catalytic reactions at the beginning of the simulations that boost the C, H, O diffusion into the sample. At later stage, the formation of oxide scale leads to an elevated concentration of H2O/OH molecules on the surface due to the decrease in Fe affinity to dissociate water. This results into blocking the Fe catalytic sites leading to lower C and O diffusion to the bulk of the sample.

Other Information

Published in: Applied Surface Science
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Open Access funding provided by the Qatar National Library



  • English



Publication Year

  • 2022

License statement

This Item is licensed under the Creative Commons Attribution 4.0 International License

Institution affiliated with

  • Hamad Bin Khalifa University
  • Qatar Environment and Energy Research Institute - HBKU
  • Texas A&M University at Qatar
  • Qatar Shell Research & Technology Center QSTP LLC

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