Journal
SURFACE SCIENCE REPORTS
Volume 73, Issue 2, Pages 58-82Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.surfrep.2018.02.003
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Funding
- Science Challenge Project [TZ2018004]
- National Natural Science Foundation of China [51572016, 11747167, U1530401, 21573225]
- Tianhe-2JK computing time award at the Beijing Computational Science Research Center (CSRC)
- Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) [U1501501]
- National Key Research and Development Program of the MOST of China [2016YFA0200602]
- Youth Innovation Promotion Association of CAS [2017224]
- DoE-BES, Division of Chemical Sciences, Geosciences and Biosciences [DE-SC0007347]
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As a prototypical photocatalyst, TiO2 is a material of scientific and technological interest. In photocatalysis and other applications, TiO2 is often reduced, behaving as an n-type semiconductor with unique physico-chemical properties. In this review, we summarize recent advances in the understanding of the fundamental properties and applications of excess electrons in reduced, undoped TiO2. We discuss the characteristics of excess electrons in the bulk and at the surface of rutile and anatase TiO2 focusing on their localization, spatial distribution, energy levels, and dynamical properties. We examine specific features of the electronic states for photoexcited TiO2, for intrinsic oxygen vacancy and Ti interstitial defects, and for surface hydroxyls. We discuss similarities and differences in the behaviors of excess electrons in the rutile and anatase phases. Finally, we consider the effect of excess electrons on the reactivity, focusing on the interaction between excess electrons and adsorbates. (C) 2018 Elsevier B.V. All rights reserved.
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