Tyndall National Institute, University College Cork, Cork, Ireland.
Phys Chem Chem Phys. 2011 Oct 28;13(40):18194-9. doi: 10.1039/c1cp21418g. Epub 2011 Sep 15.
In recent experiments Tada et al. have shown that TiO(2) surfaces modified with iron oxide display visible light photocatalytic activity. This paper presents first principles simulations of iron oxide clusters adsorbed at the rutile TiO(2) (110) surface to elucidate the origin of the visible light photocatalytic activity of iron oxide modified TiO(2). Small iron oxide clusters adsorb at rutile (110) surface and their presence shifts the valence band so that the band gap of the composite is narrowed towards the visible, thus confirming the origin of the visible light activity of this composite material. The presence of iron oxide at the TiO(2) surface leads to charge separation, which is the origin of enhanced photocatalytic efficiency, consistent with experimental photoluminesence and photocurrent data. Surface modification of a metal oxide is thus an interesting route in the development of visible light photocatalytic materials.
在最近的实验中，Tada 等人表明，用氧化铁修饰的 TiO(2)表面显示出可见光光催化活性。本文通过第一性原理模拟研究了吸附在金红石 TiO(2)(110)表面的氧化铁团簇，以阐明氧化铁修饰 TiO(2)可见光光催化活性的起源。小的氧化铁团簇吸附在金红石(110)表面，其存在会使价带移动，从而使复合材料的能带隙向可见光方向缩小，从而证实了这种复合材料的可见光活性的起源。氧化铁存在于 TiO(2)表面会导致电荷分离，这是增强光催化效率的原因，这与实验的光致发光和光电流数据一致。因此，金属氧化物的表面修饰是开发可见光光催化材料的一种有趣途径。
