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

Jun Cheng; Marialore Sulpizi; Joost VandeVondele; Michiel Sprik

doi:10.1002/cctc.201100498

Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO_²(110)

Jun Cheng, Marialore Sulpizi, Joost VandeVondele, Michiel Sprik

Chemistry

Research output: Contribution to journal › Article › peer-review

63 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 language	English
Pages (from-to)	636-640
Number of pages	5
Journal	ChemCatChem
Volume	4
Issue number	5
Early online date	16 Mar 2012
DOIs	https://doi.org/10.1002/cctc.201100498
Publication status	Published - May 2012

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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.",

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AB - 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.

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DO - 10.1002/cctc.201100498

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

Abstract

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Hole localization and thermochemistry of oxidative dehydrogenation of aqueous rutile TiO_²(110)