Theoretical Study of Cr Doped into TiO2(110) Surface

来源 :结构化学 | 被引量 : 0次 | 上传用户：tmsyh

【摘要】

：

The Cr doped into TiO2(110) surface has been studied systematically by using periodic DFT/B3LYP method with slab model. It is found that doping Cr into perfect

【作者】

：

DING Kai-Ning ZHANG Yong-Fan L

【机构】

：

Department of Chemistry,State Key Laboratory of Structural Chemistry

【出处】

：

结构化学

【发表日期】

：

2004年期

【关键词】

：

DFT rutile 110 surface Cr doped

【基金项目】

：

福建省教育科学规划项目;国家自然科学基金

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The Cr doped into TiO2(110) surface has been studied systematically by using periodic DFT/B3LYP method with slab model. It is found that doping Cr into perfect TiO2 (110) surface can reduce the value of band-gap from 3.13 to 1.16 eV, and then photocatalysis reaction may be achieved in visual light area. The results are in good agreement with the experiments.

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Theoretical Study of Cr Doped into TiO2(110) Surface

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