AGGREGATION MECHANISMS OF MONODISPERSED NiO NANOCLUSTERS
Investigating nanocatalyst aggregation mechanisms is important for controlling the size of nanocatalysts in different
environments. Despite the aggregation processes of NiO nanoparticles have been studied to some extent in ideal environments,
i.e., gas and aqueous solutions, their interaction mechanisms between aqueous media and nanoclusters are still not fully
understood. In this work, the environmental effect on the aggregation process of NiO nanoclusters with a size of about 1 nm has
been studied using molecular dynamics simulations. Obtained results show that (1) nanoclusters are located at a longer distance
from each other in aqueous media in comparison to vacuum due to the hydrodynamic shell (with a thickness of 0.08 nm) formed
around the NiO nanoaggregates affected by the aqueous environment, and (2) the stability of NiO nanoclusters in the water
environment decreases as a result of the formation of the hydrodynamic shell. The results of our study suggest that a better
understanding of the tuning of nanocatalyst size will lead to the selective synthesis of nanomaterials with unique properties,
which are the basis of nanotechnology.
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