Y-decorated MoS2 monolayer for promising hydrogen storage: A DFT study

The potential hydrogen storage performance of the constructed Y-decorated MoS2 was investigated via first-principles density functional theory (DFT) calculations. The Y could be stably decorated on the MoS2 monolayer with adsorption energy being −4.82 eV, the absolute value of which was higher than the cohesive energy of bulk Y. The introduced H2 interacted strongly with the Y-decorated MoS2 with an elongated bond length and reasonable adsorption energy being 0.792 Å and −0.904 eV, respectively. There would be four H2 in maximum adsorbed and stored on the Y-decorated MoS2 with average adsorption energy being −0.387 eV. Moreover, the hydrogen gravimetric capacity of the MoS2 with full Y coverage on each side could be improved to be 4.56 wt% with average adsorption energy being −0.295 eV. Our study revealed that the MoS2 decorated with Y could be a potential material to effectively store H2 with promising gravimetric density.