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We provide a new insight that the sulphur-depleted MoS 2  surface can store hydrogen gas at room temperature. Our findings reveal that the sulphur-vacancy defects preferentially serve as active sites for both hydrogen chemisorption and physisorption. Unexpectedly the sulphur vacancy instantly dissociates the H 2  molecules and strongly binds the split hydrogen at the exposed Mo atoms. Thereon the additional H 2  molecule is adsorbed with enabling more hydrogen physisorption on the top sites around the sulphur vacancy. Furthermore, the increase of the sulphur vacancy on the MoS 2  surface further activates the dissociative hydrogen chemisorption than the H 2  physisorption.

Hydrogen physisorption based on the dissociative hydrogen chemisorption at the sulphur vacancy of MoS2 surface