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    Modeling the Shape and Stability of Co Nanoparticles as a Function of Size and Support Interactions through DFT Calculations and Monte Carlo Simulations by Enrico Sireci (12127349)

    Published 2025
    “…In this work, we have employed a combined density functional theory (DFT)-Monte Carlo (MC) approach to produce structural models of Co nanoparticles (NPs), widely employed in the Fischer–Tropsch (FT) synthesis for the production of sustainable aviation fuels (SAFs), in the 2–10 nm size range including the effects of temperature and metal–support interactions (MSI). …”
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