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

41 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

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Thermochemistry
thermochemistry
Dehydrogenation
dehydrogenation
rutile
Free energy
Water
free energy
water
Deprotonation
Acidity
acidity
Ionization
Density functional theory
Molecular dynamics
Chemical activation
activation
molecular dynamics
density functional theory
costs

Cite this

Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO2(110). / Cheng, Jun; Sulpizi, Marialore; VandeVondele, Joost; Sprik, Michiel.

In: ChemCatChem, Vol. 4, No. 5, 05.2012, p. 636-640.

Research output: Contribution to journalArticle

Cheng, Jun ; Sulpizi, Marialore ; VandeVondele, Joost ; Sprik, Michiel. / Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO2(110). In: ChemCatChem. 2012 ; Vol. 4, No. 5. pp. 636-640.
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