Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO2(110)

Jun Cheng, Marialore Sulpizi, Joost VandeVondele, Michiel Sprik

Research output: Contribution to journalArticle

45 Citations (Scopus)

Abstract

An ode to free energy: Oxidative dehydrogenation (ODH) of water on aqueous TiO2 is studied using density functional theory based molecular dynamics. Hole localization is found to be crucial to decrease the high cost of ODH. Separating into deprotonation and ionization reveals that the ODH energy is dominated by oxidation energy. Comparison to the free energies in bulk water suggests that the activation of water ODH by TiO2 is almost entirely attributable to an increase in acidity.
Original languageEnglish
Pages (from-to)636-640
Number of pages5
JournalChemCatChem
Volume4
Issue number5
Early online date16 Mar 2012
DOIs
Publication statusPublished - May 2012

Fingerprint Dive into the research topics of 'Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO<sub><sup>2</sup></sub>(110)'. Together they form a unique fingerprint.

  • Cite this