The effects of polymorphism and lithium intercalation on the hydrogen evolution reaction for the basal planes of MoS2.

The activity of Li-intercalated MoS2 phases for the hydrogen evolution reaction is investigated using density functional theory. The most stable semiconducting 2H phase, the metallic 1T' phase, and a polymorphous surface composed of alternating H and T' phases (1T″) are investigated. The local structure of the MoS2 surface is found to define its reactivity.