Top view of the TiO2 (110) surface showing the (3 × 1) supercell used in our calculations. Gray Ti5, fivefold-coordinated Ti atoms (Ti5); gray Ti6, sixfold-coordinated Ti atoms (Ti6); red O2, bridging O; and red O3, in-plane O. 1 and 2 are the stable adsorption sites for Ti adatoms.
(a) Geometry of the final state for the water dissociation on the ideal TiO2 (110) surface. (b) H atom diffuses to an in-plane O atom and (c) H atom diffuses to a neighboring fivefold-coordinated Ti. Red, O atoms; gray, Ti atoms; and blue, H atoms.
Single water dissociation on Ti/TiO2 (110) surface: (a) Reaction pathway and reaction barrier, and (b) Electron density differences for the initial, transition, and final state.
Projected density of states (PDOS) for the initial, transition, and final state of water dissociation on Ti/TiO2 (110). (The vertical dotted line indicates the Fermi level).
Illustration of the mechanism of water dissociation and diffusion of H on Ti/TiO2(110) surface: (a) Initial dissociation, (b) Hydrogen atom diffuses to a bridging O, and (c) Hydrogen atom diffuses to an in-plane O.
Selected intermediate states (a) and reaction energy profile (b) for water dissociation on 2Ti/TiO2 (images 1–3 for the initial, transition, and final state) and H diffusion process (images 3–5 for the initial, transition, and final state of H diffusing from one Ti atom to other Ti atom).
Article metrics loading...
Full text loading...