Density Functional Characterization of Pure and Alkaline Earth Metal‐Doped Bi12GeO20, Bi12SiO20, and Bi12TiO20 Photocatalysts
Density Functional Characterization of Pure and Alkaline Earth Metal‐Doped Bi12GeO20, Bi12SiO20, and Bi12TiO20 Photocatalysts
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DOI：
10.1002/cctc.201000314
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发表时间：
2011-02
期刊：
影响因子：
4.5
通讯作者：
Jibao Lu;Ying Dai;Yingtao Zhu;Baibiao Huang
中科院分区：
文献类型：
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作者：
Jibao Lu;Ying Dai;Yingtao Zhu;Baibiao Huang
Bi12MxO20±δ(以下简称BMO；M=Ti，Si，Ge)材料作为铁电材料、驱动器、电容器、介电材料和光折变材料，作为光催化剂引起了人们的关注，并在许多反应中表现出了很高的光催化活性。然而，很少有人研究BMO结构的几何和电子性质，碱土金属(AE)掺杂对BMO结构的影响也知之甚少。在本研究中，通过第一性原理计算首次系统地研究了纯BMO结构和掺AE BMO结构。三种BMO物种的电子结构表明，它们应该具有较高的扩散和较低的光生电子-空穴对的复合速率。在富氧生长条件下，碱土离子可以很容易地掺杂到三种BMO结构中，并且掺杂使BMO的吸收边红移，但其还原能力保持不变。这些新型的AE掺杂材料有望成为可见光激活光催化的极佳候选材料。
Bi12MxO20±δ (hereafter BMO; M=Ti, Si, Ge) materials, which have been used as ferroelectric materials, actuators, capacitors, and dielectric and photorefractive materials, have attracted attention as photocatalysts and exhibit high photocatalytic activities in many reactions. However, seldom has work been performed on the geometric and electronic properties of the BMO structures and little is known about the effect of alkaline earth metal (AE) doping on them. In this study, the pure and AE‐doped BMO structures are investigated systematically for the first time by performing first‐principles calculations. The electronic structures of the three BMO species show that they should have high diffusion and low recombination rates of photogenerated electron–hole pairs. Alkaline earth ions could easily be doped into the three BMO structures under O‐rich growth conditions, and the doping red‐shifts the absorption edge of the BMO with its reduction ability unchanged. These new AE‐doped materials could be excellent candidates for visible‐light‐activated photocatalysis.