High Photocatalytic Activity of Rutile TiO2 Induced by Iodine Doping

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• 作者：Jingfu He ; Qinghua Liu ; Zhihu Sun ; Wensheng Yan ; Guobin Zhang ; Zeming Qi ; Pengshou Xu ; Ziyu Wu ; Shiqiang Wei
• 刊名：Journal of Physical Chemistry C
• 出版年：2010
• 出版时间：April 8, 2010
• 年：2010
• 卷：114
• 期：13
• 页码：6035-6038
• 全文大小：157K
• 年卷期：v.114,no.13(April 8, 2010)
• ISSN：1932-7455

文摘

To improve the energy conversion of solar irradiation, a photocatalyst with high reactivity under visible light is required. Using density functional theory, the structural and electronic properties of iodine cation-doped rutile TiO₂ are studied. The total energy calculations show that iodine substituting for titanium sites in TiO₂ matrix is energetically favorable. The electronic structure calculations reveal that iodine doping induces a delocalized band consisting of I 5s states and O 2p states at the top of the valence band of TiO₂. Due to this delocalized state, the band gap is markedly narrowed by about 0.4 eV, the optical absorption is extended to the visible light region, and the excited electron−hole pairs are expected to have better mobility. Moreover, the conduction band edge is raised above the reduction level of H₂/H₂O by I-doping, which enables the achievement of high photocatalytic efficiency of I-doped rutile TiO₂.