Stability of the TiO₂ Nanuclusters Supported on Fe₂O₃-Hematite for Application in Electrocatalytic Water Splitting-An Insight from DFT Simulations

We present the analysis of the stability of the (TiO2)(n) nanoclusters, where n = 2-4, supported on the Fe3O3-hematite (100) surface. The analysis is focused on the size and geometry of the nanocluster, which defines the contact with the supporting hematite surface. The aim of the work is to explore the role of the interaction within the nanocluster as well as between the nanocluster and the surface in the structure of the composite system. We have used an in-house developed variant of the solids docking procedure to determine the most stable initial configurations of the nanoclusters with respect to the surface. Subsequently, we have carried out molecular dynamics simulations to enable finding a more stable configurations by the systems. The results show the three possible binding modes for the (TiO2)(2) systems, but many more such modes for the larger clusters. Additionally, we have found that the partial dissociation of the nanocluster takes place upon the contact with the surface.