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

•MoS2 is the research hotspot in the scope of 2-dimensional materials nowadays.•The differently structured MoS2 were synthesized and the various hydrogen evolution activities were obtained.•The first-principles calculation and the mechanism of hydrogen evolution were studied detailed.

In this work, we synthesized the three differently structured MoS2 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 MoS2. Since the final obtained flower-like MoS2 possessed a mass of active sites with densely stacked MoS2 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 MoS2 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.