DOI: 10.1002/adfm.201705529. Anatase (101) Reconstructed Surface with Novel Functionalities: Desired Bandgap for Visible Light Absorption and High Chemical Reactivity

Anatase (101) Reconstructed Surface with Novel Functionalities: Desired Bandgap for Visible Light Absorption and High Chemical Reactivity

10.1002/adfm.201705529

Crossref journal-article

Wiley

Advanced Functional Materials (311)

Abstract

AbstractUnreconstructed surfaces of anatase TiO2 are known to have two main limitations for their application as photocatalysts, namely, low efficiency for sun‐light absorption due to the wide bandgap, and low chemical reactivity. Strategies to overcoming the two limitations and to enhancing TiO2's photocatalytic efficiency have been highly sought. To this end, a global search of anatase reconstructed surfaces is performed based on the evolutionary method. It is found that the newly predicted anatase (101) reconstructed surface possesses a desired bandgap whose value is within the energy domain of visible light as well as notably high chemical reactivity compared to the unreconstructed anatase (101) surface. In particular, it is predicted that under Ti‐richness condition, the anatase (101) reconstructed surface is energetically very stable. The anatase (101) reconstructed surface exhibits similar topmost surface structure as the unreconstructed anatase (101) surface but different subsurface structure. Not only the fivefold coordinated Ti atoms (Ti5c) in the topmost surface layer but also the sixfold coordinated Ti atoms in the subsurface layer contribute to the desirable gap states. The high chemical reactivity of anatase (101) reconstructed surface can be attributed to the extra electrons drawn by the surface Ti5c atoms and subsurface Ti6c atoms.

Bibliography

Zhou, R., Qu, B., Li, D., Sun, X., & Zeng, X. C. (2017). Anatase (101) Reconstructed Surface with Novel Functionalities: Desired Bandgap for Visible Light Absorption and High Chemical Reactivity. Advanced Functional Materials, 28(8). Portico.

Authors 5

Rulong Zhou (first)
Bingyan Qu (additional)
Dongdong Li (additional)
Xiaorui Sun (additional)
Xiao Cheng Zeng (additional)

References 41 Referenced 12

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Dates

Type	When
Created	7 years, 8 months ago (Dec. 20, 2017, 7:16 a.m.)
Deposited	1 year, 11 months ago (Sept. 24, 2023, 9:26 p.m.)
Indexed	1 week ago (Aug. 21, 2025, 12:52 p.m.)
Issued	7 years, 8 months ago (Dec. 20, 2017)
Published	7 years, 8 months ago (Dec. 20, 2017)
Published Online	7 years, 8 months ago (Dec. 20, 2017)
Published Print	7 years, 6 months ago (Feb. 1, 2018)

Funders 2

National Natural Science Foundation of China 10.13039/501100001809
Region: Asia
gov (National government)
Labels11
1. Chinese National Science Foundation
2. Natural Science Foundation of China
3. National Science Foundation of China
4. NNSF of China
5. NSF of China
6. 国家自然科学基金委员会
7. National Nature Science Foundation of China
8. Guójiā Zìrán Kēxué Jījīn Wěiyuánhuì
9. NSFC
10. NNSF
11. NNSFC
Awards3
1. 11404085
2. 11104056
3. U1630118
University of Science and Technology of China 10.13039/501100009076
Region: Asia
gov (Local government)
Labels1
1. USTC

BibTeX

@article{Zhou_2017, title={Anatase (101) Reconstructed Surface with Novel Functionalities: Desired Bandgap for Visible Light Absorption and High Chemical Reactivity}, volume={28}, ISSN={1616-3028}, url={http://dx.doi.org/10.1002/adfm.201705529}, DOI={10.1002/adfm.201705529}, number={8}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Zhou, Rulong and Qu, Bingyan and Li, Dongdong and Sun, Xiaorui and Zeng, Xiao Cheng}, year={2017}, month=dec }

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