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首页> 外文期刊>Nanotechnology >Interfacial coupling induced direct Z-scheme water splitting in metal-free photocatalyst: C3N/g-C3N4 heterojunctions
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Interfacial coupling induced direct Z-scheme water splitting in metal-free photocatalyst: C3N/g-C3N4 heterojunctions

机译：界面耦合诱导的直接Z方案在无金属光催化剂中的水分裂：C3N / G-C3N4异质结

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摘要

Mimicking the natural photosynthesis in green plants, artificial Z-scheme photocatalysis enables more efficient utilization of solar energy for photocatalytic water splitting. Most currently designed g-C3N4-based Z-scheme heterojunctions are usually based on metal-containing semiconductor photocatalysts, thus exploiting metal-free photocatalysts for Z-scheme water splitting is of huge interest. Herein, we propose two metal-free C3N/g-C3N4 heterojunctions with the C3N monolayer covering g-C3N4 sheet (monolayer or bilayer) and systematically explore their electronic structures, charge distributions and photocatalytic properties by performing extensive hybrid density functional calculations. We clearly reveal that the relative strong built-in electric fields around their respective interface regions, caused by the charge transfer from C3N monolayer to g-C3N4 monolayer or bilayer, result in the bands bending, renders the transfer of photogenerated carriers in these two heterojunctions following the Z-scheme instead of the type-II pathway. Moreover, the photogenerated electrons and holes in these two C3N/g-C3N4 heterojunctions can not only be efficiently separated, but also have strong redox abilities for water oxidation and reduction. Compared with the isolated g-C(3)N(4 )sheets, the light absorption in visible to near-infrared region are significantly enhanced in these proposed heterojunctions. These theoretical findings suggest that these proposed metal-free C3N/g-C3N4 heterojunctions are promising direct Z-scheme photocatalysts for solar water splitting.
机译：模仿绿色植物中的天然光合作用，人工Z方案光催化能够更有效地利用太阳能用于光催化水分裂。最目前设计的基于G-C3N4的Z形方案杂交通常基于含金属的半导体光催化剂，从而利用无金属的光催化剂，用于Z方案的水分裂是巨大的兴趣。在此，我们用C3N单层覆盖G-C3N4片（单层或双层）提出了两种无金属C3N / G-C3N4杂交，并通过进行广泛的混合密度官能计算来系统地探索其电子结构，电荷分布和光催化性能。我们清楚地表明，由C3N单层到G-C3N4单层或双层引起的相应界面区域周围的相对强大的内置电场，导致带弯曲的带弯曲，使光生载体在这两个异质结中转移z-scheme之后而不是II型途径。此外，这两个C3N / G-C3N4杂交疾病中的光发生的电子和孔不仅可以有效地分离，而且还具有强的水氧化和还原的强氧化还原能力。与隔离的G-C（3）纳（4）片相比，在这些提出的异质结中显着增强了近红外区域可见的光吸收。这些理论发现表明，这些提出的无金属C3N / G-C3N4杂交差是用于太阳能分裂的直接Z方案光催化剂。

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  • 来源
    《Nanotechnology》 |2018年第36期|共9页
  • 作者

    Wang Jiajun; Li Xiaoting; You Ya; Yang Xintong; Wang Ying; Li Qunxiang;

  • 作者单位

    Tianjin Normal Univ Coll Chem Tianjin Key Lab Struct &

    Performance Funct Mol Minist Educ Key Lab Inorgan Organ Hybrid Funct Ma Tianjin 300387 Peoples R China;

    Tianjin Normal Univ Coll Chem Tianjin Key Lab Struct &

    Performance Funct Mol Minist Educ Key Lab Inorgan Organ Hybrid Funct Ma Tianjin 300387 Peoples R China;

    Tianjin Normal Univ Coll Chem Tianjin Key Lab Struct &

    Performance Funct Mol Minist Educ Key Lab Inorgan Organ Hybrid Funct Ma Tianjin 300387 Peoples R China;

    Tianjin Normal Univ Coll Chem Tianjin Key Lab Struct &

    Performance Funct Mol Minist Educ Key Lab Inorgan Organ Hybrid Funct Ma Tianjin 300387 Peoples R China;

    Tianjin Normal Univ Coll Chem Tianjin Key Lab Struct &

    Performance Funct Mol Minist Educ Key Lab Inorgan Organ Hybrid Funct Ma Tianjin 300387 Peoples R China;

    Univ Sci &

    Technol China Hefei Natl Lab Phys Sci Microscale Hefei 230026 Anhui Peoples R China;

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  • 正文语种 eng
  • 中图分类 特种结构材料;
  • 关键词

    C3N/g-C3N4; band bending; direct Z-scheme heterojunction; water splitting;

    机译：C3N / G-C3N4;带弯曲;直接Z方案异质结;水分裂;

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