First-principles study on hydrogen storage property of Li-decorated defective blue phosphorene monolayer

Abstract:

The hydrogen storage properties of defective blue phosphorene monolayer decorated by alkali metal Li were systematically investigated by using first-principles calculations. The results show that the interaction between Li atom and blue phosphorene monolayer can be enhanced by introducing the double -vacancy defect DV2, thus hindering effectively aggregation of Li on the surface of the blue phosphorene monolayer. Three H2 molecules can be absorbed by a Li atom with the average adsorption energy of 0.248 eV/H2. Both the polarization mechanism of H2 molecules and the weaker hybridization of Li-s/p orbitals with H-s orbitals are responsible for the adsorption of H2 molecules. The effect of temperature and pressure on the hydrogen storage performance is also investigated, and the results indicate that the H2 storage systems can be stable at room temperature and low pressure, and thus the practical reversible hydrogen storage can be achieved at room temperature.