Titania-water interactions: A review of theoretical studies

Chenghua Sun, Li Min Liu, Annabella Selloni, Gao Qing Lu, Sean C. Smith

Research output: Contribution to journalReview articlepeer-review

259 Scopus citations


The interaction between water (H2O) and titanium dioxide (TiO2) has a central role in many environment- and energy-related applications, such as the photodecomposition of organic pollutants, solar cells, and solar-hydrogen production. The importance of these applications has motivated strong interest and intensive experimental and theoretical studies of H2O adsorption on TiO2 surfaces for decades. This review attempts to summarize the major theoretical outcomes on this topic in the last twenty years, ranging from low coverages of adsorbed water molecules up to water multilayers on various TiO2 surfaces. Theoretical/computational methods as well as structural models are discussed and a detailed comparison of the results from various computational settings is presented. The interaction of water with photoexcited TiO2 surfaces is a challenging but very interesting subject for future studies.

Original languageEnglish (US)
Pages (from-to)10319-10334
Number of pages16
JournalJournal of Materials Chemistry
Issue number46
StatePublished - Dec 14 2010

All Science Journal Classification (ASJC) codes

  • General Chemistry
  • Materials Chemistry


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