Differently structured MoS2 for the hydrogen production application and a mechanism investigation

In this work, we synthesized the three differently structured MoS 2 including flower-like, sphere and porous as electrocatalysts for hydrogen production. Based on the experiment results, we proposed reasonable formation mechanisms for the differently structured MoS 2 . Since the final obtained flower-like MoS 2 possessed a mass of active sites with densely stacked MoS 2 multi-slices, it could deliver the optimal HER (hydrogen evolution reaction) activity. In order to give a theoretical explanation for the inherent mechanism, the first-principles investigation based on density functional theory (DFT) was further performed to survey the adsorption characteristic of H atom in MoS 2 at different sites. In short, the corresponding calculations gave the theoretical explanation for the different HER performance and provided valuable references for the future studies.