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- Title
Global optimization of ~ 1 nm MoS2 and CaCO3 nanoparticles.
- Authors
Hostaš, Jiří; Tchagang, Alain; Lourenço, Maicon Pierre; Köster, Andreas M.; Salahub, Dennis R.
- 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.
- Subjects
GLOBAL optimization; NANOSTRUCTURED materials; DENSITY functional theory; MOLYBDENUM disulfide; NANOPARTICLES
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, Vol 140, Issue 4, p1
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-021-02743-y