题目：

Unraveling the Orientation of MoS₂ on TiO₂ for Photocatalytic Water Splitting

作者：

Chao Tang, Weiwei Xu, Chongyang Chen, Youyong Li, and Lai Xu*

单位：

Institute of Functional Nano & Soft Materials (FUNSOM), Jiangsu Key Laboratory for Carbon-Based Functional Materials & Devices, Soochow University, 199 Ren’ai Road, Suzhou, 215123 Jiangsu, P. R. China

摘要：

The heterostructure of 2D material with different orientations and TiO₂ has been proven to be a good candidate for photocatalytic water splitting. However, the detailed mechanism of the orientation of 2D materials with TiO₂ has not been explored. Herein, different combinations of edge-on MoS₂ or basal-on MoS₂ with TiO₂ are investigated systematically. The adsorption energy, the activation energy barrier, as well as the charge distribution reveal that edge-on heterostructures have better efficiency in the separation of photoelectron�hole pairs and can enhance the efficiency of hydrogen evolution reaction. This work studies the differences in mechanisms of edge-on and basal-on heterostructures in hydrogen evolution reactions. The simulated results provide significant theoretical foundation for the design of new materials.

影响因子：

4.279

分区情况：

二区

链接：

http://onlinelibrary.wiley.com/doi/10.1002/admi.201700361/full