Elucidating the role of extended surface defects at Fe surfaces on CO adsorption and dissociation
| Autor: | Fedwa El Mellouhi, Aurab Chakrabarty, Normand Mousseau, Salawu Akande Omotayo, Charlotte Becquart, Othmane Bouhali, El Tayeb Bentria |
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| Přispěvatelé: | Université de Montréal (UdeM), Unité Matériaux et Transformations - UMR 8207 (UMET), Institut de Chimie du CNRS (INC)-Institut National de la Recherche Agronomique (INRA)-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Ecole Nationale Supérieure de Chimie de Lille (ENSCL), Institut National de la Recherche Agronomique (INRA)-Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Université de Montréal - UdeM (CANADA), Institut National de la Recherche Agronomique (INRA)-Ecole Nationale Supérieure de Chimie de Lille (ENSCL)-Université de Lille-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Materials science
General Physics and Astronomy 02 engineering and technology Surfaces and Interfaces General Chemistry [CHIM.MATE]Chemical Sciences/Material chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Dissociation (chemistry) 0104 chemical sciences Surfaces Coatings and Films Catalysis Molecular dynamics Adsorption Chemical physics Vacancy defect Metal dusting Surface roughness [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] Grain boundary 0210 nano-technology |
| Zdroj: | Applied Surface Science Applied Surface Science, Elsevier, 2019, Applied Surface Science, 491, pp.792-798. ⟨10.1016/j.apsusc.2019.05.278⟩ Applied Surface Science, 2019, Applied Surface Science, 491, pp.792-798. ⟨10.1016/j.apsusc.2019.05.278⟩ |
| ISSN: | 0169-4332 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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