Why does F-doping enhance the photocatalytic water-splitting performance of mBiVO(4)? - a density functional theory study
Why does F-doping enhance the photocatalytic water-splitting performance of mBiVO(4)? - a density functional theory study
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为什么F掺杂可以增强mBiVO(4)的光催化水分解性能？
DOI：
10.1039/c6nj02400a
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发表时间：
2017
影响因子：
3.3
通讯作者：
Chena Wenkai
中科院分区：
文献类型：
--
作者：
Wen Lili;Ding Kaining;Huang Shuping;Zhang Yongfan;Lia Yi;Chena Wenkai
通过密度泛函理论（DFT）计算，我们研究了单斜BiVO4体系中F掺杂剂引入的几何结构和电子性质的变化，以及水在（010）和（110）表面上的吸附行为。对于体相，F原子更容易取代O原子，因为它们形成稳定的几何结构。通过F掺杂，带隙变窄，光生载流子的分离效率提高。在(010)和(110)表面上，F原子更倾向于取代最外层的双配位O原子。此外，表面的F掺杂还可以减小带隙，从而可以提高可见光利用率。由于F掺杂剂与水的O原子之间存在氢键，F掺杂表面与吸收的水分子之间的相互作用增加，有利于可见光下水的分解。
By means of density functional theory (DFT) computations, we investigated the variations in the geometric structures and electronic properties, as well as the adsorption behavior of water on the (010) and (110) surfaces, introduced by an F dopant in a monoclinic BiVO4 system. For the bulk phase, F atoms are easier to substitute O atoms as they form a stable geometric structure. With F-doping, the band gap is narrowed and the separation efficiency of the photogenerated carriers is improved. On both (010) and (110) surfaces, F atoms prefer to substitute the two-coordinated O atoms at the outermost layer. Besides, F-doping on the surfaces can also reduce the band gap, which may enhance the visible light utilization. Due to hydrogen bonds between the F dopant and the O atom of water, the interactions between the F-doped surface and the absorbed water molecules are increased, which is favorable for water splitting under visible light.