Elucidating the role of extended surface ...
Document type :
Article dans une revue scientifique: Article original
Permalink :
Title :
Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation
Author(s) :
Chakrabarty, Aurab [Auteur]
Bentria, El Tayeb [Auteur]
Omotayo, Salawu Akande [Auteur]
Bouhali, Othmane [Auteur]
Mousseau, Normand [Auteur]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
El Mellouhi, Fedwa [Auteur]
Bentria, El Tayeb [Auteur]
Omotayo, Salawu Akande [Auteur]
Bouhali, Othmane [Auteur]
Mousseau, Normand [Auteur]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
El Mellouhi, Fedwa [Auteur]
Journal title :
Applied Surface Science
Abbreviated title :
Applied Surface Science
Volume number :
491
Pages :
792-798
Publisher :
Elsevier BV
Publication date :
2019-10
ISSN :
0169-4332
HAL domain(s) :
Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
English abstract : [en]
The adsorption and dissociation of hydrocarbons on metallic surfaces during catalytic reactions in a steam reforming furnace often lead to the carburization of the catalysts and metallic surfaces involved. This process is ...
Show more >The adsorption and dissociation of hydrocarbons on metallic surfaces during catalytic reactions in a steam reforming furnace often lead to the carburization of the catalysts and metallic surfaces involved. This process is greatly accelerated by the presence of intrinsic defects like vacancies and grain boundaries and is succeeded by surface to subsurface diffusion of C. We employ both density functional theory and reactive force field molecular dynamics simulations to investigate the effect of surface defects on CO dissociation rate directly related to metal dusting corrosion. We demonstrate that stable surface vacancy clusters with large binding energies accelerate the adsorption of CO molecules by decreasing the corresponding dissociation energies. In addition, we demonstrate that the appearance of multiple GBs at the surface leads to an enhancement of the CO dissociation rate. Furthermore, we demonstrate that the increase in surface roughness by emerging GBs leads to an increase in CO dissociation rate.Show less >
Show more >The adsorption and dissociation of hydrocarbons on metallic surfaces during catalytic reactions in a steam reforming furnace often lead to the carburization of the catalysts and metallic surfaces involved. This process is greatly accelerated by the presence of intrinsic defects like vacancies and grain boundaries and is succeeded by surface to subsurface diffusion of C. We employ both density functional theory and reactive force field molecular dynamics simulations to investigate the effect of surface defects on CO dissociation rate directly related to metal dusting corrosion. We demonstrate that stable surface vacancy clusters with large binding energies accelerate the adsorption of CO molecules by decreasing the corresponding dissociation energies. In addition, we demonstrate that the appearance of multiple GBs at the surface leads to an enhancement of the CO dissociation rate. Furthermore, we demonstrate that the increase in surface roughness by emerging GBs leads to an increase in CO dissociation rate.Show less >
Language :
Anglais
Audience :
Non spécifiée
Collections :
Research team(s) :
Métallurgie Physique et Génie des Matériaux
Submission date :
2019-07-03T08:41:18Z
2019-07-04T07:58:05Z
2019-07-04T07:58:05Z