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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Electronic Structures and Photocatalytic Responses of SrTiO3(100) Surface Interfaced with Graphene, Reduced Graphene Oxide, and Graphane: Surface Termination Effect
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Electronic Structures and Photocatalytic Responses of SrTiO3(100) Surface Interfaced with Graphene, Reduced Graphene Oxide, and Graphane: Surface Termination Effect

机译：SrTiO3（100）表面与石墨烯，还原石墨烯氧化物和石墨烷的电子结构和光催化响应：表面终止效应

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摘要

The enhanced photocatalytic activity of SrTiO3(STO), a promising photocatalyst for decomposing organic compounds and overall water splitting for H-2/O-2 evolution, has been experimentally demonstrated by coupling the graphene (GR) sheet. Here, we reveal the mechanism of the enhanced photocatalytic activity of STO/GR composites using ab initio calculations. Due to C 2p states forming the bottom of the conduction band or the top of the valence band, the band gap is reduced to about 0.6 eV, resulting in a strong absorption in the visible region. The composites of STO coupled with reduced graphene oxide (RGO) and graphane (GRH) are also explored to investigate their potential photocatalytic activity. We demonstrate that the surface termination layer of the STO (100) surface plays an important role in determining the formation energy, interfacial distance, band gap, and optical absorption of these composites. Moreover, the GR sheet is a sensitizer for STO with a termination layer of TiO2; on the contrary, it is an electron shuttle carrying excited electrons from the STO with a termination layer of SrO. Interestingly, a type II, staggered band alignment is formed in the interface, thus improving photoexcited charge separation. The negatively charged 0 atoms in the RGO are considered to be active sites in photocatalytic reactions, leading to enhanced photocatalytic activity. The calculated results can rationalize the available experimental reports and provide design principles for optimizing the photocatalytic performance of the STO-based composites.
机译：通过偶联石墨烯（GR）片已通过实验证明了SrTiO3（STO）的增强的光催化活性，这是一种有前途的光催化剂，可分解有机化合物并实现H-2 / O-2的总水分解。在这里，我们使用从头算来揭示STO / GR复合材料增强光催化活性的机理。由于形成导带底部或价带顶部的C 2p状态，带隙减小到约0.6 eV，导致在可见光区的吸收很强。还研究了STO与还原氧化石墨烯（RGO）和石墨烷（GRH）偶联的复合材料，以研究其潜在的光催化活性。我们证明，STO（100）表面的表面终止层在确定这些复合材料的形成能，界面距离，带隙和光学吸收方面起着重要作用。此外，GR片材是具有TiO 2终止层的STO敏化剂。相反，它是带有SrO终止层的载有STO激发电子的电子航天飞机。有趣的是，在界面上形成了II型交错带取向，从而改善了光激发电荷的分离。 RGO中带负电的0原子被认为是光催化反应中的活性位点，从而增强了光催化活性。计算结果可以合理化可用的实验报告，并提供设计原则，以优化基于STO的复合材料的光催化性能。

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