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

We provide a new insight that the sulphur-depleted MoS2 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 MoS2 surface further activates the dissociative hydrogen chemisorption than the H-2 physisorption.