Title :

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

Author(s) :

Tayeb Bentria, El [Auteur]
Qatar Environment and Energy Research Institute [QEERI]
Omotayo Akande, Salawu [Auteur]
Texas A&M University at Qatar
Ramesh, Abitha [Auteur]
Laycock, Nicholas [Auteur]
Hamer, Wouter [Auteur]
Shell (Netherlands)
Mousseau, Normand [Auteur]
Regroupement Québécois sur les Matériaux de Pointe [RQMP]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Bouhali, Othmane [Auteur]
Texas A&M University at Qatar
El-Mellouhi, Fedwa [Auteur]
Qatar Environment and Energy Research Institute [QEERI]

Journal title :

Applied Surface Science

Volume number :

579

Pages :

152138

Publisher :

Elsevier BV

Publication date :

2021-12-07

ISSN :

0169-4332

English keyword(s) :

Metal dusting corrosion
Molecular dynamics
Reactive Force Field
Surface reaction
Syngas

HAL domain(s) :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

English abstract : [en]

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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRA
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Métallurgie Physique et Génie des Matériaux

Submission date :

2021-12-14T10:41:27Z
2021-12-15T08:11:06Z