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