Electronic Structure and Photocatalytic Properties of AgI/TiO2 Composite: A First-Principles Study

Jing Tao; Ma Xiangchao; Dai Ying

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Electronic Structure and Photocatalytic Properties of AgI/TiO2 Composite: A First-Principles Study

Jing Tao #,Ma Xiangchao,Dai Ying *

School of Physics, State Key Laboratory of Crystal Materials, Shandong University, JiNan 250100

*Correspondence author

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Funding: The Fund for Doctoral Program of National Education （No.20120131110066）, the Natural Science Foundation of Shandong Province under Grant number（No.ZR2011AM009）

Opened online:26 November 2014

Accepted by: none

Citation: Jing Tao,Ma Xiangchao,Dai Ying.Electronic Structure and Photocatalytic Properties of AgI/TiO2 Composite: A First-Principles Study[OL]. [26 November 2014] http://en.paper.edu.cn/en_releasepaper/content/4617987

The electronic structural and related photocatalytic properties of AgI /TiO2 composite are studied based on ?rst-principles density functional theory (DFT). Our results show that the AgI cluster states above the valence band maxium result in large elective gap narrowing of anatase TiO2 and the band gap of the composite depends on the interfacial structure of AgI cluster and TiO2 (001) surface. Further study demonstrates that the band gap decrease compared with TiO2 can be attributed to the structural distortions of the interface as well as to the strong interactions between the surface and clusters. More importantly, the calculated electronic structure indicates that the edges of valence band and conduction band are contributed by atoms of different sides of the composite interface, which favors the spatial separation of photogenerated carriers. This character can suppress the photogenerated carriers recombination and prevent the reduction of silver cations, which leads to the high photocatalytic activity and photostability of AgI/TiO2 composite observed in experiment.

Keywords:Titanium dioxide; Photocatalyst; First-Principles; DFT theory

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