Engineering the Band Gap States of the Rutile TiO2(110) Surface by Modulating the Active Heteroatom

Yaoguang Yu, Xu Yang, Yanling Zhao, Xiangbin Zhang, Liang An, Miaoyan Huang, Gang Chen, Ruiqin Zhang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

22 Citations (Scopus)


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 CrVI 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.

Original languageEnglish
Pages (from-to)8550-8554
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number28
Publication statusPublished - 9 Jul 2018


  • band gap states
  • Cr reduction
  • density functional theory
  • rutile TiO
  • substitutional N doping

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry


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