Comparison studies of interfacial energetic and electronic properties of bimetallic AuCu/TiO2 hetero-structures from DFT calculations,Inorganic Chemistry Frontiers

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Comparison studies of interfacial energetic and electronic properties of bimetallic AuCu/TiO2 hetero-structures from DFT calculations
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2018-03-05 00:00:00 , DOI: 10.1039/c7qi00828g
Zong-You Jiang _{1,

2,

3,

4} , Zong-Yan Zhao _{1,

2,

3,

4}

Affiliation

Bimetallic AuCu/TiO₂ composites have been extensively studied because of their excellent modification effects in photocatalysis. The present work investigated the interfacial energetic and electronic structures of AuCu/TiO₂, Au/TiO₂ and Cu/TiO₂ hetero-structures using first-principles calculations. Calculation results of interfacial structures show that the interface spacings and interfacial formation energies of AuCu/TiO₂ hetero-structures are generally smaller than those of the Au/TiO₂ hetero-structure. Calculation results of electronic structures indicate that AuCu/TiO₂ hetero-structures have more pronounced interfacial states than the Au/TiO₂ hetero-structure due to the stronger interaction of the AuCu layer with the TiO₂ substrate. Meanwhile, the amount of charge transfer across the AuCu/TiO₂ interfaces is larger than that across the Au/TiO₂ interface. Furthermore, the Schottky barrier heights of AuCu/TiO₂ hetero-structures are smaller than that of the Au/TiO₂ hetero-structure, which promotes electron transfer from the TiO₂ substrate to the AuCu layer. These results demonstrate that the modification effects of bimetallic AuCu, in which some Au atoms are replaced with Cu atoms, not only enhance the interaction of the metal layer with the TiO₂ substrate, but also promote the separation of photo-generated electron–hole pairs in TiO₂. This detailed study may provide further insight into the underlying photocatalytic mechanism of AuCu/TiO₂ composite photocatalysts.

中文翻译：

基于DFT计算的双金属AuCu / TiO ₂异质结构界面能和电子性质的比较研究

由于双金属AuCu / TiO ₂复合材料在光催化中具有优异的改性效果，因此已经对其进行了广泛的研究。本工作利用第一性原理研究了AuCu / TiO ₂，Au / TiO ₂和Cu / TiO ₂异质结构的界面能和电子结构。界面结构的计算结果表明，AuCu / TiO ₂异质结构的界面间距和界面形成能通常小于Au / TiO ₂异质结构的界面间距和界面形成能。电子结构的计算结果表明，AuCu / TiO ₂异质结构比Au / TiO具有更明显的界面态由于AuCu层与TiO₂基材之间的较强相互作用，因此形成了_2种异质结构。同时，穿过AuCu / TiO₂界面的电荷转移量大于穿过Au / TiO₂界面的电荷转移量。此外，AuCu / TiO₂异质结构的肖特基势垒高度小于Au / TiO₂异质结构的肖特基势垒高度，这促进了电子从TiO₂衬底到AuCu层的转移。这些结果表明，其中一些Au原子被Cu原子取代的双金属AuCu的改性作用，不仅增强了金属层与TiO₂的相互作用。衬底，但也促进了TiO ₂中光生电子-空穴对的分离。这项详细的研究可以为AuCu / TiO ₂复合光催化剂的潜在光催化机理提供进一步的见解。

更新日期：2018-03-05

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