Design of Novel Visible Light Active Photocatalyst Materials: Surface Modified TiO2

Michael Nolan, Anna Iwaszuk, Aoife K. Lucid, John J. Carey, Marco Fronzi

研究成果: Article査読

124 被引用数 (Scopus)

抄録

Work on the design of new TiO2 based photocatalysts is described. The key concept is the formation of composite structures through the modification of anatase and rutile TiO2 with molecular-sized nanoclusters of metal oxides. Density functional theory (DFT) level simulations are compared with experimental work synthesizing and characterizing surface modified TiO2. DFT calculations are used to show that nanoclusters of metal oxides such as TiO2, SnO/SnO2, PbO/PbO2, ZnO and CuO are stable when adsorbed at rutile and anatase surfaces, and can lead to a significant red shift in the absorption edge which will induce visible light absorption; this is the first requirement for a useful photocatalyst. The origin of the red shift and the fate of excited electrons and holes are determined. For p-block metal oxides the oxidation state of Sn and Pb can be used to modify the magnitude of the red shift and its mechanism. Comparisons of recent experimental studies of surface modified TiO2 that validate our DFT simulations are described. These nanocluster-modified TiO2 structures form the basis of a new class of photocatalysts which will be useful in oxidation reactions and with a correct choice of nanocluster modified can be applied to other reactions.

本文言語English
ページ(範囲)5425-5446
ページ数22
ジャーナルAdvanced Materials
28
27
DOI
出版ステータスPublished - 2016 7月 20
外部発表はい

ASJC Scopus subject areas

  • 材料科学(全般)
  • 材料力学
  • 機械工学

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