Premium
Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO 2 (110)
Author(s) -
Cheng Jun,
Sulpizi Marialore,
VandeVondele Joost,
Sprik Michiel
Publication year - 2012
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.201100498
Subject(s) - thermochemistry , dehydrogenation , aqueous solution , chemistry , density functional theory , deprotonation , computational chemistry , photochemistry , inorganic chemistry , catalysis , organic chemistry , ion
An ode to free energy: Oxidative dehydrogenation (ODH) of water on aqueous TiO 2 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 TiO 2 is almost entirely attributable to an increase in acidity.