| Alternative title | Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles |
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| Download | - View supplementary information: Global optimization of ~ 1 nm MoS₂ and CaCO₃ nanoparticles (PDF, 273 KiB)
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| DOI | Resolve DOI: https://doi.org/10.1007/s00214-021-02743-y |
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| Author | Search for: Hostaš, JiříORCID identifier: https://orcid.org/0000-0001-6652-602X; Search for: Tchagang, Alain1; Search for: Lourenço, Maicon Pierre; Search for: Köster, Andreas M.; Search for: Salahub, Dennis R. |
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| Affiliation | - National Research Council of Canada. Digital Technologies
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| Format | Text, Article |
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| Subject | DFT; BO-MD; minima-hopping; clusters; nanoparticles; MoS₂; CaCO₃ |
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| Abstract | 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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| Publication date | 2021-04-19 |
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| Publisher | Springer |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 21c9f02b-42da-41ee-b39e-5d79f5caf515 |
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| Record created | 2021-05-11 |
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| Record modified | 2021-05-17 |
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