The hydrogen bond network reconstruction
at the titanium/water
interface was monitored by Raman spectroscopy. In addition, the adsorption
properties and the surface electron properties of hydrogen bond cluster
(HBC) configurations were analyzed using adsorption energy, work function,
Mulliken charge population, and density of states (DOS) by the first-principles
method based on density functional theory (DFT). Our results show
that the hydrogen bond network of the aqueous solution is reconstructed
under the interaction with the anatase TiO2(101) surface
with the transformation of the chain and free hydrogen bonds to complex
hydrogen bonds. The adsorption energy of a single water molecule and
HBC on the anatase TiO2(101) surface are the lowest with
the 1-DD-h (−0.851 eV) and 3-D-h-DDA (−1.048 eV) configurations,
respectively. Over the long term, artificially regulating the structure
of the HBC might be an effective and general way to slow down the
metal anodic reaction without surface modification. Furthermore, the
surface charge concentrates on the bridging oxygen atom, which will
be the active site of the interface reaction. It is helpful to clarify
the anodic corrosion reaction mechanism of the titanium spontaneous
oxide film/water interface.