Structure of a model dye/titania interface: geometry of benzoate on rutile-TiO2 (110)(1 × 1)

W. Busayaporn; D. A. Duncan; F. Allegretti; A. Wander; Martin Bech; Preben Juul Møller; B. P. Doyle; N. M. Harrison; G. Thornton; R. Lindsay

doi:10.1021/acs.jpcc.6b03991

Structure of a model dye/titania interface: geometry of benzoate on rutile-TiO₂ (110)(1 × 1)

W. Busayaporn, D. A. Duncan, F. Allegretti, A. Wander, Martin Bech, Preben Juul Møller, B. P. Doyle, N. M. Harrison, G. Thornton, R. Lindsay

Department of Chemistry

2 Citations (Scopus)

Abstract

Scanned-energy mode photoelectron diffraction (PhD) and ab initio density functional theory calculations have been employed to investigate the adsorption geometry of benzoate ([C₆H₅COO]^-) on rutile-TiO₂(110)(1 × 1). PhD data indicate that the benzoate moiety binds to the surface through both of its oxygen atoms to two adjacent fivefold surface titanium atoms in an essentially upright geometry. Moreover, its phenyl (C₆H₅-) and carboxylate ([-COO]^-) groups are determined to be coplanar, being aligned along the [001] azimuth. This experimental result is consistent with the benzoate geometry emerging from DFT calculations conducted for laterally rather well-separated adsorbates. At shorter interadsorbate distances, the theoretical modeling predicts a more tilted and twisted adsorption geometry, where the phenyl and carboxylate groups are no longer coplanar; i.e., interadsorbate interactions influence the configuration of adsorbed benzoate.

Original language	English
Journal	The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter
Volume	120
Issue number	27
Pages (from-to)	14690-14698
Number of pages	9
ISSN	1932-7447
DOIs	https://doi.org/10.1021/acs.jpcc.6b03991
Publication status	Published - 14 Jul 2016

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Busayaporn, W., Duncan, D. A., Allegretti, F., Wander, A., Bech, M., Møller, P. J., Doyle, B. P., Harrison, N. M., Thornton, G., & Lindsay, R. (2016). Structure of a model dye/titania interface: geometry of benzoate on rutile-TiO₂ (110)(1 × 1). The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 120(27), 14690-14698. https://doi.org/10.1021/acs.jpcc.6b03991

Structure of a model dye/titania interface : geometry of benzoate on rutile-TiO₂ (110)(1 × 1). / Busayaporn, W.; Duncan, D. A.; Allegretti, F. et al.

In: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, Vol. 120, No. 27, 14.07.2016, p. 14690-14698.

Research output: Contribution to journal › Journal article › Research › peer-review

Busayaporn, W, Duncan, DA, Allegretti, F, Wander, A, Bech, M, Møller, PJ, Doyle, BP, Harrison, NM, Thornton, G & Lindsay, R 2016, 'Structure of a model dye/titania interface: geometry of benzoate on rutile-TiO₂ (110)(1 × 1)', The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, vol. 120, no. 27, pp. 14690-14698. https://doi.org/10.1021/acs.jpcc.6b03991

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title = "Structure of a model dye/titania interface: geometry of benzoate on rutile-TiO2 (110)(1 × 1)",

abstract = "Scanned-energy mode photoelectron diffraction (PhD) and ab initio density functional theory calculations have been employed to investigate the adsorption geometry of benzoate ([C6H5COO]-) on rutile-TiO2(110)(1 × 1). PhD data indicate that the benzoate moiety binds to the surface through both of its oxygen atoms to two adjacent fivefold surface titanium atoms in an essentially upright geometry. Moreover, its phenyl (C6H5-) and carboxylate ([-COO]-) groups are determined to be coplanar, being aligned along the [001] azimuth. This experimental result is consistent with the benzoate geometry emerging from DFT calculations conducted for laterally rather well-separated adsorbates. At shorter interadsorbate distances, the theoretical modeling predicts a more tilted and twisted adsorption geometry, where the phenyl and carboxylate groups are no longer coplanar; i.e., interadsorbate interactions influence the configuration of adsorbed benzoate.",

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T2 - geometry of benzoate on rutile-TiO2 (110)(1 × 1)

AU - Busayaporn, W.

AU - Duncan, D. A.

AU - Allegretti, F.

AU - Wander, A.

AU - Bech, Martin

AU - Møller, Preben Juul

AU - Doyle, B. P.

AU - Harrison, N. M.

AU - Thornton, G.

AU - Lindsay, R.

PY - 2016/7/14

Y1 - 2016/7/14

N2 - Scanned-energy mode photoelectron diffraction (PhD) and ab initio density functional theory calculations have been employed to investigate the adsorption geometry of benzoate ([C6H5COO]-) on rutile-TiO2(110)(1 × 1). PhD data indicate that the benzoate moiety binds to the surface through both of its oxygen atoms to two adjacent fivefold surface titanium atoms in an essentially upright geometry. Moreover, its phenyl (C6H5-) and carboxylate ([-COO]-) groups are determined to be coplanar, being aligned along the [001] azimuth. This experimental result is consistent with the benzoate geometry emerging from DFT calculations conducted for laterally rather well-separated adsorbates. At shorter interadsorbate distances, the theoretical modeling predicts a more tilted and twisted adsorption geometry, where the phenyl and carboxylate groups are no longer coplanar; i.e., interadsorbate interactions influence the configuration of adsorbed benzoate.

AB - Scanned-energy mode photoelectron diffraction (PhD) and ab initio density functional theory calculations have been employed to investigate the adsorption geometry of benzoate ([C6H5COO]-) on rutile-TiO2(110)(1 × 1). PhD data indicate that the benzoate moiety binds to the surface through both of its oxygen atoms to two adjacent fivefold surface titanium atoms in an essentially upright geometry. Moreover, its phenyl (C6H5-) and carboxylate ([-COO]-) groups are determined to be coplanar, being aligned along the [001] azimuth. This experimental result is consistent with the benzoate geometry emerging from DFT calculations conducted for laterally rather well-separated adsorbates. At shorter interadsorbate distances, the theoretical modeling predicts a more tilted and twisted adsorption geometry, where the phenyl and carboxylate groups are no longer coplanar; i.e., interadsorbate interactions influence the configuration of adsorbed benzoate.

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DO - 10.1021/acs.jpcc.6b03991

M3 - Journal article

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EP - 14698

JO - The Journal of Physical Chemistry Part C

JF - The Journal of Physical Chemistry Part C

IS - 27

ER -

Structure of a model dye/titania interface: geometry of benzoate on rutile-TiO2 (110)(1 × 1)

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Structure of a model dye/titania interface: geometry of benzoate on rutile-TiO₂ (110)(1 × 1)