Figure 5.

Hydrogen-bonding rearrangement after hole trapping. (a) Schematic representation of the water stabilization energy (ΔE) of the system before and after hole trapping for the spherical TiO₂ nanoparticle (blue line) and the faceted one (red line). Ball-and-stick model of a hydroxyl on a Ti_low-c with an additional H-bonded water molecule on the spherical nanoparticle and the (001) surface before (b,d) and after (c,e) hole trapping at the OH group. Next-neighboring atoms are evidenced by larger spheres: Ti atoms are colored in cyan, H atoms are in white, lattice and OH O atoms are in red, and water O atoms are in blue. Relevant H-bonds are represented by thin blue lines, and distances are in angstroms.