Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

@inproceedings{Islam2011HydrogenAA,
  title={Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation},
  author={Mazharul M. Islam and Monica Calatayud and Gianfranco Pacchioni},
  year={2011}
}
The mechanisms of adsorption of hydrogen on the anatase TiO2(101) surface and of its diffusion in the bulk are investigated with DFT calculations and compared with similar results obtained for the diffusion of hydrogen on the rutile (110) surface. Because of the different oxygen environments in anatase and rutile surfaces, the H binding energy on the anatase surface is 0.2−0.3 eV smaller than in rutile. Various processes for H diffusion are investigated using the climbing nudged-elastic-band… CONTINUE READING

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