Material Dependence of Water Interactions with Metal Oxide Nanoparticles: TiO2, SiO2, GeO2, and SnO2
Surface interactions of water with nano-TiO2 and structurally related group IV metal dioxide nanoparticles have been investigated using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The investigated clusters include 46 and 92 unit models of TiO2 (i.e., (TiO2)(46) and (TiO2)(92)) of the three low-energy polymorphs of TiO2: anatase, rutile, and brookite. The investiga