Variation in surface ionization potentials of pristine and hydrated BiVO4

Rachel Crespo-Otero, Aron Walsh

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37 Scopus citations


Bismuth vanadate (BiVO4) is a promising material for photoelectrochemical water splitting and photocatalytic degradation of organic moieties. We evaluate the ionization potentials of the (010) surface termination of BiVO4 using first-principles simulations. The electron removal energy of the pristine termination (7.2 eV) validates recent experimental reports. The effect of water absorption on the ionization potentials is considered using static models as well as structures obtained from molecular dynamics simulations. Owing to the large molecular dipole of H2O, adsorption stabilizes the valence band edge (downward band bending), thereby increasing the ionization potentials. These results provide new understanding to the role of polar layers on complex oxide semiconductors, with importance for the design of efficient photoelectrodes for water splitting.

Original languageEnglish
Pages (from-to)2379-2383
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number12
StatePublished - 18 Jun 2015

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.


  • density functional theory
  • metal oxides
  • solid-liquid interface
  • theoretical electrochemistry


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