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Origin of enhanced water adsorption at step edge on rutile TiO2(110) surface
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10.1063/1.4753951
/content/aip/journal/jcp/137/11/10.1063/1.4753951
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/11/10.1063/1.4753951

Figures

Image of FIG. 1.
FIG. 1.

Atomic configurations of (a) rutile TiO2(110) and (b)–(e) water on TiO2(110). (b) and (d) for molecular adsorption at coverage of 1 ML and 1/4 ML, (c) and (e) for dissociative adsorption at coverage of 1 ML and 1/4 ML, respectively. The red, gray, and white spheres represent oxygen, titanium, and hydrogen atoms, respectively.

Image of FIG. 2.
FIG. 2.

Schematic representations of surface unit cell on rutile TiO2(110) surface (top view). The red and gray spheres represent oxygen and titanium atoms, respectively.

Image of FIG. 3.
FIG. 3.

Atomic configurations of (a) ⟨001⟩ step edge and (b)–(e) water on ⟨001⟩ step edge. (b) and (d) for molecular adsorption at coverage of 1 ML and 1/4 ML, (c) and (e) for dissociative adsorption at coverage of 1 ML and 1/4 ML, respectively. The red, gray, and white spheres represent oxygen, titanium, and hydrogen atoms, respectively.

Image of FIG. 4.
FIG. 4.

Atomic configurations of (a) and (b) step edge, and (c)–(g) water on step edge. (c) and (d) for molecular and dissociative adsorptions on edge Ti5c, (e)–(g) for molecular and dissociative adsorption on edge Ti4c. The red, gray, blue, green, white, and yellow spheres represent oxygen, titanium, edge Ti5c, edge Ti4c, hydrogen, and oxygen in adsorbed water molecules, respectively.

Image of FIG. 5.
FIG. 5.

LDOS on H2O for (a) H2O far away from substrate, and molecular adsorption on (b) Ti5c, and (c) Ti4c at step edge.

Image of FIG. 6.
FIG. 6.

LDOS on Ti4c (black line) and Ti5c (red line) at step edge.

Image of FIG. 7.
FIG. 7.

LDOS on (black line) and (red line) for dissociative adsorption on (a) (110) surface, (b) Ti5c, and (c) and (d) Ti4c at step, respectively.

Image of FIG. 8.
FIG. 8.

LDOS on (black line) and (red line) of freestanding group for H2O dissociative adsorption on (a) (110) surface, (b) Ti5c, and (c) and (d) Ti4c at step. (e) Partial charge distribution for energy range [−6, −4.5] eV, [−3, −1.5] eV, and [−1, 0] eV with respect to the corresponding states of (b). The isosurface indicates a value of 0.2 e/Å3.

Image of FIG. 9.
FIG. 9.

Charge transfer of dissociative adsorption on (a) edge Ti5c and (b) Ti4c atoms at step edge. The isosurface indicates a value of ±0.05 e/Å3. Yellow, gain of electrons; Blue, loss of electrons.

Tables

Generic image for table
Table I.

Decomposition of adsorption energy. See text for descriptions of , , , and .

Generic image for table
Table II.

Water adsorption energies (eV/molecular) on TiO2(110) surface with different treatments of slab.

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/content/aip/journal/jcp/137/11/10.1063/1.4753951
2012-09-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Origin of enhanced water adsorption at ⟨11¯0⟩ step edge on rutile TiO2(110) surface
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/11/10.1063/1.4753951
10.1063/1.4753951
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