Aligning electronic energy levels at the TiO2/H2O interface

Jun Cheng*, Michiel Sprik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

122 Citations (Scopus)


The electronic energy levels of a model titanium dioxide water interface computed using the Perdew-Burke-Ernzerhof (PBE) density functional are positioned relative to the normal hydrogen electrode and vacuum. As energy reference we use the solvation free energy of the H+ ion computed by reversible insertion of a proton in the aqueous part of the model system. The interaction with water raises the energy levels bringing the conduction-band edge in fair alignment with experiment. The error in the PBE band gap must therefore be largely attributed to underestimation of the ionization potential.

Original languageEnglish
Article number081406
Number of pages4
JournalPhysical Review B Condensed Matter and Materials Physics
Issue number8
Publication statusPublished - 12 Aug 2010


  • molecular-dynamics
  • acidity
  • surface


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