| Autre titre | Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles |
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| Téléchargement | - Voir les données supplémentaires : Global optimization of ~ 1 nm MoS₂ and CaCO₃ nanoparticles (PDF, 273 Kio)
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| DOI | Trouver le DOI : https://doi.org/10.1007/s00214-021-02743-y |
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| Auteur | Rechercher : Hostaš, JiříIdentifiant ORCID : https://orcid.org/0000-0001-6652-602X; Rechercher : Tchagang, Alain1; Rechercher : Lourenço, Maicon Pierre; Rechercher : Köster, Andreas M.; Rechercher : Salahub, Dennis R. |
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| Affiliation | - Conseil national de recherches du Canada. Technologies numériques
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| Format | Texte, Article |
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| Sujet | DFT; BO-MD; minima-hopping; clusters; nanoparticles; MoS₂; CaCO₃ |
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| Résumé | The study of materials in the nanoscale regime has important applications for catalytic reactions, the energy industry and medicine. We performed exploratory density functional theory calculations for molybdenum disulphide (MoS₂) and calcium carbonate (CaCO₃) nanoparticles (NPs), the former being developed as a hydrogenation and coke-prevention catalyst and the latter representing the catalytic support in some reservoirs. Utilizing Born–Oppenheimer Molecular Dynamics with reduced masses as a global optimization method, we found Mo₈S₁₆ and Mo₁₆S₃₂ NPs with lower-lying energies than those of locally optimized crystal geometries. Our results suggest that MoS₂ NPs prefer a tetragonal lattice arrangement which is in agreement with previous studies of smaller MoS₂ NPs. It remains to be seen how prenucleation MoS₂ clusters of the hexagonal phase are formed. The CaCO₃ NPs showed small energy differences between vastly different conformations. Therefore, in order to capture only their supporting effects in reservoirs, one should consider keeping a substantial part of the models fixed. |
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| Date de publication | 2021-04-19 |
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| Maison d’édition | Springer |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 21c9f02b-42da-41ee-b39e-5d79f5caf515 |
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| Enregistrement créé | 2021-05-11 |
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| Enregistrement modifié | 2021-05-17 |
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