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Journal of Chemical Physics / Volume 136 / Issue 6 / ARTICLES / Surfaces, Interfaces, and Materials

J. Chem. Phys. 136, 064703 (2012); http://dx.doi.org/10.1063/1.3682781 (5 pages)

Activation of water on the TiO2 (110) surface: The case of Ti adatoms

Meng Miao1, Yingchun Liu1, Qi Wang1, Tao Wu1, Liping Huang2, Keith E. Gubbins3, and Marco Buongiorno Nardelli4,5

1Soft Matter Research Center and Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China
2Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
3Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695, USA
4Department of Physics, North Carolina State University, Raleigh, North Carolina 27695, USA
5Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37381, USA

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(Received 19 September 2011; accepted 19 January 2012; published online 8 February 2012)

Using first-principles calculations we have studied the reactions of water over Ti adatoms on the (110) surface of rutile TiO2. Our results provide fundamental insights into the microscopic mechanisms that drive this reaction at the atomic level and assess the possibility of using this system to activate the water dissociation reaction. In particular, we show that a single water molecule dissociates exothermically with a small energy barrier of 0.17 eV. After dissociation, both H+ and OH− ions bind strongly to the Ti adatom, which serves as an effective reactive center on the TiO2 surface. Finally, clustering of Ti adatoms does not improve the redox activity of the system and results in a slightly higher energy barrier for water dissociation.

© 2012 American Institute of Physics

Article Outline

  1. INTRODUCTION
  2. METHODS
  3. RESULTS AND DISCUSSION
    1. Water adsorption and dissociation on clean TiO 2 (110) surface
    2. Water adsorption and dissociation on Ti/TiO 2 (110)
    3. Water adsorption and dissociation on 2Ti/TiO 2 (110)
  4. CONCLUSIONS

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KEYWORDS and PACS

Keywords

ab initio calculations, atomic clusters, dissociation, oxidation, reduction (chemical), titanium

PACS

  • 82.30.Lp

    Decomposition reactions (pyrolysis, dissociation, and fragmentation)

  • 36.40.Jn

    Reactivity of clusters

  • 71.15.-m

    Methods of electronic structure calculations

  • 82.30.Fi

    Ion-molecule, ion-ion, and charge-transfer reactions

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3682781

PUBLICATION DATA

ISSN

0021-9606 (print)  
1089-7690 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    L. A. Harris and A. A. Quong, Phys. Rev. Lett. 93, 086105 (2004).

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