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Ab initio study on the effects of dopant-defect cluster on the electronic properties of TiO2-based photocatalysts
Hwa Lee A.S.3; Li K.3; Zhang Y.-W.4; Sha Z.-D.2; Pan H.1
2014-02-04
Source PublicationInternational Journal of Hydrogen Energy
ISSN03603199
Volume39Issue:5Pages:2049-2055
Abstract

We present a first-principles study on the electronic properties of TiO containing both dopants and defects on the basis of density-functional theory. We show that the formation energies of defects can be reduced by up to 80% in N-doped TiO (N substitutes O), as compared to those in perfect TiO, but the H-doping (H substitutes O) has less effect on the defect formation. We predict that dopant-interstitial Ti cluster plays an important role in the narrowing of band gap of N-doped anatase and brookite TiO, and H-doped rutile TiO. Importantly, the defect bands within the band gaps can enhance the visible-light absorption and improve the photocatalytic performance of the systems due to the reduced gap between the bands. The dopant-defect cluster in the doped TiO may be responsible for the observed visible-light absorption in experiments. The present study provides a new route to enhance the performance of photocatalyst. © 2013, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights.

KeywordDefect States Dopant-defect Cluster First-principles Calculation Hydrogen Generation Photocatalyst
DOI10.1016/j.ijhydene.2013.11.090
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Energy & Fuels ; Electrochemistry
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000331344800015
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Cited Times [WOS]:14   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Affiliation1.Universidade de Macau
2.Xi'an Jiaotong University
3.National University of Singapore
4.A-Star, Institute of High Performance Computing
Recommended Citation
GB/T 7714
Hwa Lee A.S.,Li K.,Zhang Y.-W.,et al. Ab initio study on the effects of dopant-defect cluster on the electronic properties of TiO2-based photocatalysts[J]. International Journal of Hydrogen Energy,2014,39(5):2049-2055.
APA Hwa Lee A.S.,Li K.,Zhang Y.-W.,Sha Z.-D.,&Pan H..(2014).Ab initio study on the effects of dopant-defect cluster on the electronic properties of TiO2-based photocatalysts.International Journal of Hydrogen Energy,39(5),2049-2055.
MLA Hwa Lee A.S.,et al."Ab initio study on the effects of dopant-defect cluster on the electronic properties of TiO2-based photocatalysts".International Journal of Hydrogen Energy 39.5(2014):2049-2055.
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