Topics in Catalysis

, Volume 57, Issue 1–4, pp 171–176 | Cite as

Modeling Methyl Chloride Photo Oxidation by Oxygen Species on TiO2(110)

  • Henrik H. Kristoffersen
  • Umberto Martinez
  • Bjørk Hammer
Original Paper


We present the reaction pathways and potential energy landscapes for photo-oxidation of methyl chloride involving oxygen species on the rutile TiO2(110) surface. Bridging oxygen atoms native to the TiO2(110) surface prove insufficient as H acceptors in the reaction. Rather oxygen atoms or hydroxyl groups bound at terminal Ti sites in the Ti troughs are required to facilitate the photo-oxidation, which can proceed all the way to formaldehyde. In the calculations, a photo-generated hole in the TiO2 valence band is assumed, while the corresponding photo-electron is omitted from the models. This prohibits the electron–hole recombination and changes the photo oxidation reaction into a fictitious electronic ground state problem, tractable by density functional theory.


Density functional theory TiO2 Electron–hole recombination Photo oxidation Methyl chloride 



We wish to congratulate J. K. Nørskov on the occasion of his 60th year anniversary, and one of us (BH) would like to express his gratitude for being introduced to the field of computational surface science and catalysis, for many fruitful collaborative projects and for steady support and inspiration. This work was supported by the Danish Research Councils, COST action CM1104, and Danish Center for Scientific Computing.


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Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Henrik H. Kristoffersen
    • 1
  • Umberto Martinez
    • 1
  • Bjørk Hammer
    • 1
  1. 1.Interdisciplinary Nanoscience Center (iNANO) and Department of Physics and AstronomyAarhus UniversityAarhusDenmark

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