Journal
CHEMPHYSCHEM
Volume 11, Issue 15, Pages 3269-3272Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201000462
Keywords
density functional calculations; doping; photochemistry; TiO2; visible-light activity
Funding
- National Natural Science projects [20703027, 20773071, 20633060]
- Foundation of Shandong Educational Committee [J09LB06]
- Strategic Investments Scheme
- China Postdoctoral Science Foundation [20080440117]
- NSFC [50872158]
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Plane-wave-based pseudopotential density functional theory (DFT) calculations are used to elucidate the origin of the high photocatalytic efficiency of carbonate-doped TiO2. Two geometrically possible doping positions are considered, including interstitial and substitutional carbon atoms on Ti sites. From the optical absorption properties calculations, we believe that the formation of carbonates after doping with interstitial carbon atoms is crucial, whereas the contribution from the cationic doping on Ti sites is negligible. The carbonate species doped TiO2 exhibits excellent absorption in the visible-light region of 400-800 nm, in good agreement with experimental observations. Electronic structure analysis shows that the carbonate species introduce an impurity state from Ti 3d below the conduction band. Excitations from the impurity state to the conduction band may be responsible for the high visible-light activity of the carbon doped TiO2 materials.
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