TY - JOUR
T1 - Structure of a model dye/titania interface: Geometry of benzoate on rutile-TiO2 (110)(1×1)
AU - Busayaporn, Wutthikrai
AU - Duncan, D.A.
AU - Allegretti, F.
AU - Wander, A.
AU - Beck, M.
AU - Moller, P.J.
AU - Doyle, B.P.
AU - Harrison, N. M.
AU - Thornton, G.
AU - Lindsay, Robert
PY - 2016
Y1 - 2016
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.
U2 - 10.1021/acs.jpcc.6b03991
DO - 10.1021/acs.jpcc.6b03991
M3 - Article
SN - 1932-7447
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
ER -