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Structure and bonding of the water-hydroxyl mixed phase on Pt(111)

T. Schiros ; L. A. Naslund ; K. Andersson ; J. Gyllenpalm ; Gustav Karlberg (Institutionen för teknisk fysik, Material- och ytteori) ; M. Odelius ; H. Ogasawara ; L. G. M. Pettersson ; A. Nilsson
Journal of Physical Chemistry C (1932-7447). Vol. 111 (2007), 41, p. 15003-15012.
[Artikel, refereegranskad vetenskaplig]

We combine low-energy electron diffraction (LEED), X-ray photoelectron spectroscopy (XPS), X-ray absorption spectroscopy (XAS), and Auger electron spectroscopy (AES) with density functional theory (DFT) to reveal the structure and bonding of water-hydroxyl mixed layers adsorbed on Pt(111). We find that the stable water-hydroxyl adlayer forms a mixed phase of nearly coplanar hexamer structures resulting in (root 3 x root 3)R30 degrees and (3 x 3) unit cells, respectively. In the asymmetric (3 x 3) structure the lateral O-O distances alternate between long and short bond lengths similar to the chemical bonding network for OH- ions in solution. The chemical driving force behind this similarity is discussed in a molecular orbital picture.

Nyckelord: RAY-ABSORPTION-SPECTRA, DENSITY-FUNCTIONAL THEORY, CORE-LEVEL, SPECTROSCOPY, LIQUID WATER, OXYGEN, ADSORPTION, SURFACE, APPROXIMATION, ADSORBATES, OVERLAYER



Denna post skapades 2008-11-07. Senast ändrad 2016-10-03.
CPL Pubid: 77313

 

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Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)

Ämnesområden

Teknisk fysik

Chalmers infrastruktur