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Phase-Dependent Photocatalytic Ability of TiO2: A First-Principles Study
Hui Pan1, Baohua Gu1, Zhenyu Zhang1
1Environmental Science Division, Material Science & Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, and Department of Physics and Astronomy, University of Tennessee, Knoxville, Tennessee 37996.
Journal of Chemical Theory and Computation
|November 27, 2015
Summary
Defected titanium dioxide (TiO2) shows improved photocatalytic activity due to defect bands enhancing visible-light absorption. Brookite TiO2 is most effective, with defects easily forming and boosting performance.
Area of Science:
- Materials Science
- Solid State Physics
- Quantum Chemistry
Background:
- Titanium dioxide (TiO2) is a crucial photocatalyst.
- Understanding defect properties is key to enhancing TiO2 performance.
- Exploring different TiO2 polymorphs (anatase, rutile, brookite) is important.
Purpose of the Study:
- To investigate the electronic properties of defected TiO2.
- To understand how defects influence photocatalytic activity.
- To compare defect formation and properties across TiO2 polymorphs.
Main Methods:
- First-principles calculations using density functional theory (DFT).
- Generalized gradient approximation (GGA) for electronic structure.
- Simulation of oxygen vacancies, titanium interstitials, and titanium vacancies.
Main Results:
- Defect bands form from oxygen vacancies or titanium interstitials, enhancing visible-light absorption.
- Defect formation energy follows the order: brookite < anatase < rutile.
- Brookite TiO2 exhibits higher defect density and wider defect bands.
Conclusions:
- Defects significantly improve TiO2 photocatalytic ability by enabling visible-light absorption.
- Brookite TiO2 is more prone to defect formation, leading to superior visible-light photocatalytic performance.
- Tailoring defects in TiO2 offers a pathway to enhanced photocatalysis.
