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J Am Chem Soc. 2009 Jun 17;131(23):7958-9. doi: 10.1021/ja902259k.

What are the adsorption sites for CO on the reduced TiO2(110)-1 x 1 surface?

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  • 1Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, PR China.


We report our experimental study of the adsorption and diffusion of CO on clean TiO(2)(110)-1 x 1 at an atom-resolved scale with in situ scanning tunneling microscopy at 80 K, combined with density functional theory calculations. Our results reveal that the CO adsorption sites on the TiO(2)(110)-1 x 1 surface are preferentially located at next-nearest-neighbor five-coordinate Ti atoms close to a bridge-bonded oxygen vacancy (BBO(V)), in contrast to the idea that the BBO(V) itself acts as the adsorption site for CO. The equilibrium distribution of CO adsorption on the TiO(2)(110)-1 x 1 surface can be well-understood according to the calculated adsorption energies of different sites.

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