Adsorption of Zn2+ on the (110) surface of TiO2: A density functional molecular dynamics study.

Journal Article · Sat Jan 01 04:00:00 EST 2011 · Journal of Physical Chemistry C

DOI:https://doi.org/10.1021/jp200432p· OSTI ID:1045868

Bandura, Andrei V. ^[1]; Sofo, Jorge O. ^[2]; Kubicki, James D. ^[2]

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1. St. Petersburg State University, St. Petersburg, Russia
2. Pennsylvania State University

Adsorption of Zn2 at the rutile TiO2 (110)-aqueous interface was studied with BornOppenheimer molecular dynamics at 300 K. Simulations were carried out using the periodically repeated slab model with vacuum gap of 15 filled with 72 H2O molecules. Two possible adsorption sites, monodentate above bridging oxygen (TiOTi or Obr) and bidentate above terminal oxygens (TiO), were investigated. Sites with different coordination environment for adsorbed Zn2 differ from each other by the position of Zn2 above surface level and by characteristic ZnOdistances. Obtained results gave evidence that 4-fold coordination of adsorbed Zn2 is more probable than the 6-fold coordination found for aqueous species. The hydrolysis of H2O molecules was observed in the first coordination shell of adsorbed ion, resulting in formation of OH groups attached to Zn2 . Calculated energies favor the tetrahedral bidentate structure of hydrated Zn2 on the rutile surface. The model structures are compared to observed positions of Zn2 above the rutile (110) surface using X-ray scattering techniques.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: SC USDOE - Office of Science (SC)
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1045868
• Journal Information: Journal of Physical Chemistry C, Journal Name: Journal of Physical Chemistry C Journal Issue: 19 Vol. 115; ISSN 1932-7447
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ADSORPTION
FUNCTIONALS
HYDROLYSIS
OXYGEN
RUTILE
SCATTERING