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Activation of water on the TiO2 (110) surface: The case of Ti adatoms
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10.1063/1.3682781
/content/aip/journal/jcp/136/6/10.1063/1.3682781
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/6/10.1063/1.3682781
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

(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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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).

Image of FIG. 5.
FIG. 5.

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.

Image of FIG. 6.
FIG. 6.

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).

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/content/aip/journal/jcp/136/6/10.1063/1.3682781
2012-02-08
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Activation of water on the TiO2 (110) surface: The case of Ti adatoms
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/6/10.1063/1.3682781
10.1063/1.3682781
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