Theoretical investigation on the hydrogen evolution reaction mechanism at MoS 2 heterostructures: the essential role of the 1T/2H phase interface

DFT calculations have been performed to study the HER mechanism at 1T/2H MoS 2 heterostructures. The HER activity along the 1T/2H phase interface is comparable with those at the Mo-edge of 2H MoS 2 and the basal plane of 1T MoS 2 .