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Two-dimensional transitional-metal dichalcogenids have attracted intensive interest because of their potential applications in water splitting for their special edge effects.The CVD grown MS2 monolayers are typically triangular and truncated triangular.Recently,growth of MoS2(1-x)Se2x monolayer alloys with controlled morphology have been obtained by controlling the deposition temperature.Here we report a detailed theoretical investigation on the probably morphologies of MS2,namely,hexagonal,triangular and truncated triangular.Additional,the effect of edge structure on the catalytic activity in HER were examined carefully.We found that the HER catalytic activity of MS2 edges in different morphology is actually different.Our calculations result indicate that the catalytic activity of MS2 can be further enhanced by control the experiments to make MS2 with certain morphology.