Hydrothermal nanoparticle synthesis uses high temperature and pressure water to control the chemical processes that lead to specific compositions and structures. Analyses of the chemistry associated with this process have been mainly restricted to bulk thermodynamics in the form of quantities such as solubilities and empirical models based on experimental observations. In this paper we demonstrate for NiO and NiFe2O4 particles how effective reference chemical potentials derived from first principles calculations can be used to predict cluster shapes, nucleation barriers and surface reactivity. Implications for controlling the nanoparticle size and shape by adjusting pH and temperature will be discussed, as well as implications of these results in forming nanostructured materials by cluster condensation.
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