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Enhanced photoelectrochemical performance of anatase TiO2 for water splitting via surface codoping

机译：增强锐钛矿TiO2的光电化学性能，通过表面编码分裂

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摘要

Codoping can effectively engineer the band structures of photocatalysts (e.g. TiO2) to enhance their photoelectrochemical performance, however, previous investigations mainly focused on codoped bulk materials. In this work, we explore the (Rh + F) surface codoping effect on anatase TiO2 (101) and (001) facets for solar water splitting by performing extensive density functional theory calculations. According to the calculated defect formation energies, we find that the noble metal (Rh) atoms can be stably doped at the anatase TiO2 (101) surface with the aid of the codoped F atoms, thus can act as active sites for photocatalytic H-2 evolution, which also provides the possibility of single-atom Rh catalysis on the (Rh + F) codoped anatase TiO2 (101) surface. The band gap of the codoped system is narrowed to about 2.14 eV through introducing several occupied and delocalized intermediate states which prevent the recombination of photogenerated carriers. Remarkably, the valence band maximum and conduction band minimum of the (Rh + F) codoped anatase TiO2 (101) surface match well with the water redox potentials and the visible light absorption is significantly enhanced. These findings imply that this kind of surface codoping is an effective approach to obtain visible light photocatalysts for water splitting.
机译：Copoping可以有效地设计光催化剂（例如TiO2）的带结构，以提高它们的光电化学性能，然而，先前的研究主要集中在编码散装材料上。在这项工作中，通过进行广泛的密度泛函理论计算，我们探索对锐钛矿TiO2（101）和（001）方面的（RH + F）表面编排效果和（001）刻面。根据计算的缺陷形成能量，我们发现贵金属（RH）原子可以借助于编排的F原子稳定地掺杂在锐钛矿TiO2（101）表面上，因此可以作为光催化H-2的活性位点。进化，还提供了在（RH + F）编排的锐钛矿TiO2（101）表面上的单射脉RH催化的可能性。通过引入预防光生载体的重组的几个占用和分层的中间状态，通过引入几个占用和分层的中间状态来缩小到约2.14eV的距离。值得注意的是，（RH + F）编排的锐钛矿TiO2（101）表面与水氧化还原电位良好的价带最大和导通带最小，并且可见光吸收显着提高。这些发现暗示这种表面编码是获得用于水分裂的可见光光催化剂的有效方法。

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  • 来源
    《RSC Advances》 |2017年第63期|共8页
  • 作者

    Wang Jiajun; Huang Jing; Meng Jie; Li Qunxiang; Yang Jinlong;

  • 作者单位

    Tianjin Normal Univ Coll Chem Tianjin Key Lab Struct &

    Performance Funct Mol Key Lab Inorgan Organ Hybrid Funct Mat Chem Minis Tianjin 300387 Peoples R China;

    Univ Sci &

    Technol China Hefei Natl Lab Phys Sci Microscale Synerget Innovat Ctr Quantum Informat &

    Quantum P Hefei 230026 Anhui Peoples R China;

    Univ Sci &

    Technol China Hefei Natl Lab Phys Sci Microscale Synerget Innovat Ctr Quantum Informat &

    Quantum P Hefei 230026 Anhui Peoples R China;

    Univ Sci &

    Technol China Hefei Natl Lab Phys Sci Microscale Synerget Innovat Ctr Quantum Informat &

    Quantum P Hefei 230026 Anhui Peoples R China;

    Univ Sci &

    Technol China Hefei Natl Lab Phys Sci Microscale Synerget Innovat Ctr Quantum Informat &

    Quantum P Hefei 230026 Anhui Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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