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X-ray Phase-contrast imaging

Martin Bech

Universitetslektor

X-ray Phase-contrast imaging

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

Författare

  • W. Busayaporn
  • D. A. Duncan
  • Francesco Allegretti
  • A. Wander
  • M. Bech
  • P. J. Møller
  • B. P. Doyle
  • N. M. Harrison
  • Geoff Thornton
  • Robert Lindsay

Summary, in English

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.

Publiceringsår

2016-07-14

Språk

Engelska

Sidor

14690-14698

Publikation/Tidskrift/Serie

Journal of Physical Chemistry C

Volym

120

Issue

27

Dokumenttyp

Artikel i tidskrift

Förlag

The American Chemical Society (ACS)

Ämne

  • Other Physics Topics

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 1932-7447