Titre :

Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation

Auteur(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]

Titre de la revue :

Applied Surface Science

Nom court de la revue :

Applied Surface Science

Numéro :

491

Pagination :

792-798

Éditeur :

Elsevier BV

Date de publication :

2019-10

ISSN :

0169-4332

Discipline(s) HAL :

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

Résumé en anglais : [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 ...
Lire la suite >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.Lire moins >

Langue :

Anglais

Audience :

Non spécifiée

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Métallurgie Physique et Génie des Matériaux

Date de dépôt :

2019-07-03T08:41:18Z
2019-07-04T07:58:05Z