Earth-abundant materials for efficient electrocatalytic water splitting are one of the most active research areas in catalysis. The 1T phase of MoS2 emerged as a promising catalyst to almost match Pt in hydrogen evolution reaction (HER). We reveal the HER mechanism on 1T MoS2 with an explicit electrolyte layer for the first time. First principles molecular dynamics, transition-state search via the nudged-elastic-band method, and work-function control have all been employed to understand the proton behavior at the water/1T-MoS2 interface. We find that the basal plane of 1T MoS2 is in fact very active for HER via the Volmer-Heyrovsky mechanism, unlike on the more stable 2H phase where defects or edges are needed.

Incorporating the water layer in first principles simulations of hydrogen evolution on 1T-MoS2

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.