Phase-Dependent Photocatalytic Ability of TiO₂: A First-Principles Study

Journal Article · Thu Jan 01 04:00:00 EST 2009 · Journal of Chemical Theory and Computation

DOI:https://doi.org/10.1021/ct9002724· OSTI ID:970904

Pan, Hui ^[1]; Gu, Baohua ^[1]; Zhang, Zhenyu ^[1]

---

1. ORNL

Abstract: The electronic properties of defected TiO2 were investigated using the first-principles calculations based on density functional theory and generalized gradient approximation. Three typical defects, oxygen vacancy, titanium interstitial, and titanium vacancy, were considered in three TiO2 polymorphs, anatase, rutile, and brookite, respectively. Our calculations demonstrated that defect band is formed by removing oxygen atom from or inserting interstitial Ti atom into the TiO2 lattice, which is responsible for the improvement of photocatalytic ability due to the enhanced visible-light absorption. Our calculations further revealed that the defect formation energy increases as following brookite, anatase, and rutile, indicating that defects are easy to be created in brookite TiO2. The relatively high defect density and wide defect band contribute to the better photocatalytic performance of brookite TiO2 in visible light.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: ORNL LDRD Director's R&D
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 970904
• Journal Information: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 12 Vol. 5
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
ABSORPTION
ATOMS
DEFECTS
FUNCTIONALS
INTERSTITIALS
OXYGEN
PERFORMANCE
RUTILE
TITANIUM