Unraveling the Orientation of MoS ₂2 on TiO ₂2 for Photocatalytic Water Splitting

摘要

> The heterostructure of 2D material with different orientations and TiO ₂ has been proven to be a good candidate for photocatalytic water splitting. However, the detailed mechanism of the orientation of 2D materials with TiO ₂ has not been explored. Herein, different combinations of edge‐on MoS ₂ or basal‐on MoS ₂ with TiO ₂ 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.