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Title: Engineering the band gap states of the rutile TiO2(110) surface by modulating the active heteroatom
Authors: Yu, Y
Yang, X
Zhao, Y
Zhang, X
An, L 
Huang, M
Chen, G
Zhang, R
Issue Date: 9-Jul-2018
Source: Angewandte chemie international edition, 9 July 2018, v. 57, no. 28, p. 8550-8554
Abstract: Introducing band gap states to TiO2 photocatalysts is an efficient strategy for expanding the range of accessible energy available in the solar spectrum. However, few approaches are able to introduce band gap states and improve photocatalytic performance simultaneously. Introducing band gap states by creating surface disorder can incapacitate reactivity where unambiguous adsorption sites are a prerequisite. An alternative method for introduction of band gap states is demonstrated in which selected heteroatoms are implanted at preferred surface sites. Theoretical prediction and experimental verification reveal that the implanted heteroatoms not only introduce band gap states without creating surface disorder, but also function as active sites for the Cr-VI reduction reaction. This promising approach may be applicable to the surfaces of other solar harvesting materials where engineered band gap states could be used to tune photophysical and -catalytic properties.
Keywords: Band gap states
Cr-VI reduction
Density functional theory
Rutile TiO2
Substitutional N doping
Publisher: Wiley-VCH
Journal: Angewandte chemie international edition 
ISSN: 1433-7851
EISSN: 1521-3773
DOI: 10.1002/anie.201803928
Rights: © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
This is the peer reviewed version of the following article: Yu, Y., Yang, X., Zhao, Y., Zhang, X., An, L., Huang, M., ... & Zhang, R. (2018). Engineering the band gap states of the rutile TiO2 (110) surface by modulating the active heteroatom. Angewandte Chemie International Edition, 57(28), 8550-8554 , which has been published in final form at This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions. This article may not be enhanced, enriched or otherwise transformed into a derivative work, without express permission from Wiley or by statutory rights under applicable legislation. Copyright notices must not be removed, obscured or modified. The article must be linked to Wiley’s version of record on Wiley Online Library and any embedding, framing or otherwise making available the article or pages thereof by third parties from platforms, services and websites other than Wiley Online Library must be prohibited.
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