Abstract
Density functional calculations are carried out to investigate the interaction of water with the low-index stoichiometric surfaces of the TiO 2-B polymorph of titanium dioxide. Dissociative adsorption is predicted for the (100) surface, whereas mixed dissociative/molecular adsorption is favored on both the (010) and (110) surfaces. On the (001) surface, water is able to stabilize the type-II termination, which is metastable in a dry environment, by converting the oxo ions into hydroxyls. At high temperature, water desorption is likely to convert the hydroxylated type-II surface to a type-I termination, whereas the reverse type-I → type-II transition is not allowed when re-adsorption occurs. This could explain the experimental observation that surface hydroxyls on TiO2-B surfaces are not fully regenerated upon successive heating and cooling cycles.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 5871-5877 |
| Number of pages | 7 |
| Journal | Journal of Materials Chemistry |
| Volume | 20 |
| Issue number | 28 |
| DOIs | |
| State | Published - Jul 28 2010 |
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All Science Journal Classification (ASJC) codes
- Materials Chemistry
- Chemistry(all)
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Hydroxylation of TiO2-B : Insights from density functional calculations. / Vittadini, Andrea; Casarin, Maurizio; Selloni, Annabella.
In: Journal of Materials Chemistry, Vol. 20, No. 28, 28.07.2010, p. 5871-5877.Research output: Contribution to journal › Article
TY - JOUR
T1 - Hydroxylation of TiO2-B
T2 - Insights from density functional calculations
AU - Vittadini, Andrea
AU - Casarin, Maurizio
AU - Selloni, Annabella
PY - 2010/7/28
Y1 - 2010/7/28
N2 - Density functional calculations are carried out to investigate the interaction of water with the low-index stoichiometric surfaces of the TiO 2-B polymorph of titanium dioxide. Dissociative adsorption is predicted for the (100) surface, whereas mixed dissociative/molecular adsorption is favored on both the (010) and (110) surfaces. On the (001) surface, water is able to stabilize the type-II termination, which is metastable in a dry environment, by converting the oxo ions into hydroxyls. At high temperature, water desorption is likely to convert the hydroxylated type-II surface to a type-I termination, whereas the reverse type-I → type-II transition is not allowed when re-adsorption occurs. This could explain the experimental observation that surface hydroxyls on TiO2-B surfaces are not fully regenerated upon successive heating and cooling cycles.
AB - Density functional calculations are carried out to investigate the interaction of water with the low-index stoichiometric surfaces of the TiO 2-B polymorph of titanium dioxide. Dissociative adsorption is predicted for the (100) surface, whereas mixed dissociative/molecular adsorption is favored on both the (010) and (110) surfaces. On the (001) surface, water is able to stabilize the type-II termination, which is metastable in a dry environment, by converting the oxo ions into hydroxyls. At high temperature, water desorption is likely to convert the hydroxylated type-II surface to a type-I termination, whereas the reverse type-I → type-II transition is not allowed when re-adsorption occurs. This could explain the experimental observation that surface hydroxyls on TiO2-B surfaces are not fully regenerated upon successive heating and cooling cycles.
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UR - http://www.scopus.com/inward/citedby.url?scp=77954602142&partnerID=8YFLogxK
U2 - https://doi.org/10.1039/c0jm00422g
DO - https://doi.org/10.1039/c0jm00422g
M3 - Article
VL - 20
SP - 5871
EP - 5877
JO - Journal of Materials Chemistry
JF - Journal of Materials Chemistry
SN - 0959-9428
IS - 28
ER -