Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101)

Immad M. Nadeem; Jon P.W. Treacy; Sencer Selcuk; Xavier Torrelles; Hadeel Hussain; Axel Wilson; David C. Grinter; Gregory Cabailh; Oier Bikondoa; Christopher Nicklin; Annabella Selloni; Jörg Zegenhagen; Robert Lindsay; Geoff Thornton

doi:10.1021/acs.jpclett.8b01182

Water Dissociates at the Aqueous Interface with Reduced Anatase TiO₂ (101)

Immad M. Nadeem, Jon P.W. Treacy, Sencer Selcuk, Xavier Torrelles, Hadeel Hussain, Axel Wilson, David C. Grinter, Gregory Cabailh, Oier Bikondoa, Christopher Nicklin, Annabella Selloni, Jörg Zegenhagen, Robert Lindsay, Geoff Thornton

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46 Scopus citations

Abstract

Elucidating the structure of the interface between natural (reduced) anatase TiO₂ (101) and water is an essential step toward understanding the associated photoassisted water splitting mechanism. Here we present surface X-ray diffraction results for the room temperature interface with ultrathin and bulk water, which we explain by reference to density functional theory calculations. We find that both interfaces contain a 25:75 mixture of molecular H₂O and terminal OH bound to titanium atoms along with bridging OH species in the contact layer. This is in complete contrast to the inert character of room temperature anatase TiO₂ (101) in ultrahigh vacuum. A key difference between the ultrathin and bulk water interfaces is that in the latter water in the second layer is also ordered. These molecules are hydrogen bonded to the contact layer, modifying the bond angles.

Original language	English (US)
Pages (from-to)	3131-3136
Number of pages	6
Journal	Journal of Physical Chemistry Letters
Volume	9
Issue number	11
DOIs	https://doi.org/10.1021/acs.jpclett.8b01182
State	Published - Jun 7 2018

All Science Journal Classification (ASJC) codes

General Materials Science
Physical and Theoretical Chemistry

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Nadeem, I. M., Treacy, J. P. W., Selcuk, S., Torrelles, X., Hussain, H., Wilson, A., Grinter, D. C., Cabailh, G., Bikondoa, O., Nicklin, C., Selloni, A., Zegenhagen, J., Lindsay, R., & Thornton, G. (2018). Water Dissociates at the Aqueous Interface with Reduced Anatase TiO₂ (101). Journal of Physical Chemistry Letters, 9(11), 3131-3136. https://doi.org/10.1021/acs.jpclett.8b01182

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title = "Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101)",

abstract = "Elucidating the structure of the interface between natural (reduced) anatase TiO2 (101) and water is an essential step toward understanding the associated photoassisted water splitting mechanism. Here we present surface X-ray diffraction results for the room temperature interface with ultrathin and bulk water, which we explain by reference to density functional theory calculations. We find that both interfaces contain a 25:75 mixture of molecular H2O and terminal OH bound to titanium atoms along with bridging OH species in the contact layer. This is in complete contrast to the inert character of room temperature anatase TiO2 (101) in ultrahigh vacuum. A key difference between the ultrathin and bulk water interfaces is that in the latter water in the second layer is also ordered. These molecules are hydrogen bonded to the contact layer, modifying the bond angles.",

author = "Nadeem, {Immad M.} and Treacy, {Jon P.W.} and Sencer Selcuk and Xavier Torrelles and Hadeel Hussain and Axel Wilson and Grinter, {David C.} and Gregory Cabailh and Oier Bikondoa and Christopher Nicklin and Annabella Selloni and J{\"o}rg Zegenhagen and Robert Lindsay and Geoff Thornton",

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Nadeem, IM, Treacy, JPW, Selcuk, S, Torrelles, X, Hussain, H, Wilson, A, Grinter, DC, Cabailh, G, Bikondoa, O, Nicklin, C, Selloni, A, Zegenhagen, J, Lindsay, R & Thornton, G 2018, 'Water Dissociates at the Aqueous Interface with Reduced Anatase TiO₂ (101)', Journal of Physical Chemistry Letters, vol. 9, no. 11, pp. 3131-3136. https://doi.org/10.1021/acs.jpclett.8b01182

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T1 - Water Dissociates at the Aqueous Interface with Reduced Anatase TiO2 (101)

AU - Nadeem, Immad M.

AU - Treacy, Jon P.W.

AU - Selcuk, Sencer

AU - Torrelles, Xavier

AU - Hussain, Hadeel

AU - Wilson, Axel

AU - Grinter, David C.

AU - Cabailh, Gregory

AU - Bikondoa, Oier

AU - Nicklin, Christopher

AU - Selloni, Annabella

AU - Zegenhagen, Jörg

AU - Lindsay, Robert

AU - Thornton, Geoff

PY - 2018/6/7

Y1 - 2018/6/7

N2 - Elucidating the structure of the interface between natural (reduced) anatase TiO2 (101) and water is an essential step toward understanding the associated photoassisted water splitting mechanism. Here we present surface X-ray diffraction results for the room temperature interface with ultrathin and bulk water, which we explain by reference to density functional theory calculations. We find that both interfaces contain a 25:75 mixture of molecular H2O and terminal OH bound to titanium atoms along with bridging OH species in the contact layer. This is in complete contrast to the inert character of room temperature anatase TiO2 (101) in ultrahigh vacuum. A key difference between the ultrathin and bulk water interfaces is that in the latter water in the second layer is also ordered. These molecules are hydrogen bonded to the contact layer, modifying the bond angles.

AB - Elucidating the structure of the interface between natural (reduced) anatase TiO2 (101) and water is an essential step toward understanding the associated photoassisted water splitting mechanism. Here we present surface X-ray diffraction results for the room temperature interface with ultrathin and bulk water, which we explain by reference to density functional theory calculations. We find that both interfaces contain a 25:75 mixture of molecular H2O and terminal OH bound to titanium atoms along with bridging OH species in the contact layer. This is in complete contrast to the inert character of room temperature anatase TiO2 (101) in ultrahigh vacuum. A key difference between the ultrathin and bulk water interfaces is that in the latter water in the second layer is also ordered. These molecules are hydrogen bonded to the contact layer, modifying the bond angles.

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Water Dissociates at the Aqueous Interface with Reduced Anatase TiO₂ (101)

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