【摘 要】
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The mixed-phase TiO2 has been reported1 to exhibit higher activity than single-phase TiO2 in recent years and the high photocatalytic activity of mixed-phas
【机 构】
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中国科学技术大学化学物理系 安徽省合肥市
论文部分内容阅读
The mixed-phase TiO2 has been reported1 to exhibit higher activity than single-phase TiO2 in recent years and the high photocatalytic activity of mixed-phase TiO2 is revealed because there is an appropriate band engineering by the heterojunctions between the two phases,and photogenerated electrons and holes can be driven to the different materials by the band bending,and simultaneously the oxidation and reduction reaction centers are spatially separated.We try to shed light details about the electronic structures of the different heterostructures,through a first-principles study aimed to gaining insight on the role played by the junctions.The details of bonding of the junction are investigated and the macroscopic average potentials are calculated.It is found that the band offsets for VB and CB in the junction are 0.52 eV and 0.15 eV,respectively,which would enhance the photogenerated charge carrier separation.
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