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Intrinsic defect engineered Janus MoSSe sheet as a promising photocatalyst for water splitting

机译：内在缺陷工程Janus Mosse纸作为水分裂的有希望的光催化剂

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摘要

The Janus MoSSe sheet has aroused significant attention due to its band edge position and intrinsic dipole moment, making it a strong candidate for water splitting photocatalysis. However, weak water adsorption seriously prevents its further application. Here, first-principles calculations are used to explore the effect of intrinsic defects on water adsorption and conversion at the Janus MoSSe sheet. First-principles calculation results clearly show that intrinsic defects (S-vac, Mo-anti, and Mo-int) can effectively alter the interaction between water and the MoSSe sheet. Except for S-vac defects, the adsorption energy of water at Mo-anti or Mo-int defects can be significantly increased by -1.0 to -1.5 eV with respect to the weak water adsorption on a pristine MoSSe sheet of about -0.24 eV. More importantly, the energy barrier for water conversion can be dramatically lowered by 48% to 0.7 eV at Mo-anti or Mo-int defects, together with a more stable final state. Such significant enhancement of the adsorption energy is attributed to the red shift of water energy levels, resulting from the strong interaction between O2p orbitals and Mo3d orbitals. It is shown that the intrinsic defects have the potential to change the photocatalytic reactivity of the surface, and thus this may serve as an important way to design photocatalysts for water splitting.
机译：Janus Mosse床单由于其带边缘位置和内在的偶极矩而引起了重大关注，使其成为水分裂光催化的强烈候选者。然而，弱水吸附严重阻止其进一步的应用。在这里，首先原则计算用于探讨内在缺陷对Janus Mosse板上的水吸附和转换的影响。第一原理计算结果清楚地表明，内在缺陷（S-VAC，MO-anti和MO-INT）可以有效地改变水和MOSSE板之间的相互作用。除了S-VAC缺陷外，对于约0.24eV的原始Mosse板上的弱水吸附，Mo-抗或Mo-int缺陷的水的吸附能量显着增加-1.0至-1.5 eV。更重要的是，水转化的能量屏障可以在Mo-ant或Mo-Int缺陷中显着降低48％至0.7eV，以及更稳定的最终状态。这种吸附能量的显着增强归因于水能水平的红色移位，由O2P轨道和MO3D轨道之间的强相互作用产生。结果表明，内在缺陷具有改变表面的光催化反应性的可能性，因此这可以作为设计用于水分裂的光催化剂的重要途径。

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  • 来源
    《RSC Advances》 |2020年第18期|共10页
  • 作者

    Xu Yimin; Yao Yongsheng; Yin Wenjin; Cao Juexian; Chen Mingyang; Wei Xiaolin;

  • 作者单位

    Xiangtan Univ Dept Phys Xiangtan 411105 Hunan Peoples R China;

    Xiangtan Univ Dept Phys Xiangtan 411105 Hunan Peoples R China;

    Hunan Univ Sci &

    Technol Sch Phys &

    Elect Sci Xiangtan 411201 Peoples R China;

    Xiangtan Univ Dept Phys Xiangtan 411105 Hunan Peoples R China;

    Beijing Computat Sci Res Ctr Beijing 100084 Peoples R China;

    Xiangtan Univ Dept Phys Xiangtan 411105 Hunan Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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