LAUSR

The behavior of the first-adsorbed water layer at titanium dioxide surfaces is critical to the fundamental understanding of titanium dioxide-based applications. Using classical MD simulations, we study the properties of first-adsorbed water layers at four TiO2 surfaces, including the density profile, the angular orientation distribution, the HB structural and dynamic properties, and the vibrational spectra of water molecules in the first-adsorbed water layer. The calculation results reveal the characteristics of water. (a) Rutile (110) has Ow atoms of water that are located at the top sites of Ti5c, and two H atoms are facing away from the surface. (b) Rutile (011) has water molecules that lean on the surface with one H atom directed toward the surface O2c atoms and the other one pointing toward the bulk water. (c) TiO2–B (100) has water that forms the “H-up” and “H-down” configurations. The “H-up” configuration has the Ow atoms atop the Ti5c sites with two H atoms pointing toward the bulk water. The “H-d...