Ordon K, Coste S, Noel O, El-Ghayoury A, Ayadi A, Kassiba A, Makowska-Janusik M
Institute of Physics, Faculty of Mathematics and Natural Science, Jan Dlugosz University in Czestochowa Al. Armii Krajowej 13/15 42200 Czestochowa Poland
Institute of Molecules and Materials, Le Mans University 72085 Le Mans France
RSC Adv. 2019 Sep 27;9(53):30698-30706. doi: 10.1039/c9ra05373e. eCollection 2019 Sep 26.
Photocatalytic hybrid systems were realized by associating bismuth vanadate (BiVO) nanostructured thin films with anchored organic and metal-organic complex molecules. The chosen dyes are based on indoline and azo-based moieties. Optical and photoinduced charge transfer features were investigated experimentally and analysed theoretically through the electron band alignment on the organic/inorganic interface. Quantum calculations were carried out for the studied hybrid systems by using DFT and semi-empirical approaches. The calculations were performed by implementing a cluster model applied for the nanostructures and hybrid systems. The electronic density peculiarities point out efficient charge transfer for D149 based hybrids compared to azo-based systems. The electron distribution in hybrid systems inferred from the computational analysis and their experimental probing using Kelvin Force Microscopy (KFM) maps the way to understanding the photoinduced charge transfer occurring at the interfaces between organic dyes and an inorganic photocatalyst. The presented approach helps to predict suitable photoactive hybrid materials leading to efficient photocatalytic devices.
通过将钒酸铋（BiVO）纳米结构薄膜与锚定的有机和金属有机复合分子相结合，实现了光催化混合体系。所选用的染料基于吲哚啉和偶氮基部分。通过有机/无机界面上的电子能带排列，对光学和光致电荷转移特性进行了实验研究和理论分析。利用密度泛函理论（DFT）和半经验方法对所研究的混合体系进行了量子计算。计算是通过应用于纳米结构和混合体系的簇模型来进行的。电子密度特性表明，与偶氮基体系相比，基于D149的混合体系具有高效的电荷转移。从计算分析推断出的混合体系中的电子分布，以及使用开尔文力显微镜（KFM）对其进行的实验探测，为理解有机染料与无机光催化剂之间界面处发生的光致电荷转移指明了方向。所提出的方法有助于预测合适的光活性混合材料，从而制备出高效的光催化器件。
