First-principles study on codoping effect to enhance photocatalytic activity of anatase TiO2
First-principles study on codoping effect to enhance photocatalytic activity of anatase TiO2
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共掺杂增强锐钛矿型TiO2光催化活性的第一性原理研究
DOI：
10.1142/s0217979217500369
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发表时间：
2017-03
影响因子：
1.7
通讯作者：
Wang Baolin
中科院分区：
文献类型：
--
作者：
Bai Yujie;Zhang Qinfang;Zheng Fubao;Yang Yun;Meng Qiangqiang;Zhu Lei;Wang Baolin
共掺杂剂是改变过渡金属氧化物带隙和带边位置的有效方法。本文基于密度泛函理论计算系统地研究了原始、单掺杂（N/P/Sb）和共掺杂（Sb, N/P）锐钛矿TiO2的电子结构和光学性质。发现单掺杂TiO2在能隙内呈现出未占据或部分占据的中间态，促进了电子-空穴对的复合。然而，（Sb, N/P）共掺杂剂的存在不仅通过引入离域占据的中间态有效地减小了带隙宽度，而且还调节了能带边缘对准，增强了TiO2的析氢活性。此外，富氧条件下（Sb, N/P）共掺杂TiO2的光吸收光谱显示其可见光吸收的改善。这些发现将促进可见光下（Sb, N/P）共掺杂TiO2光催化水裂解的潜在应用。
Codopant is an effective approach to modify the bandgap and band edge positions of transition metal oxide. Here, the electronic structures as well as the optical properties of pristine, mono-doped (N/P/Sb) and codoped (Sb, N/P) anatase TiO2 have been systematically investigated based on density functional theory calculations. It is found that mono-doped TiO2 exhibits either unoccupied or partially occupied intermediate state within the energy gap, which promotes the recombination of electron-hole pairs. However, the presence of (Sb, N/P) codopant not only effectively reduces the width of bandgap by introducing delocalized occupied intermediate states, but also adjusts the band edge alignment to enhance the hydrogen evolution activity of TiO2. Moreover, the optical absorption spectrum for (Sb, N/P) codoped TiO2, which is favored under oxygen-rich condition, demonstrates the improvement of its visible light absorption. These findings will promote the potential application of (Sb, N/P) codoped TiO2 photocatalysis for water splitting under visible light irradiation.
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影响因子：
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通讯作者：
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