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Computational design of alkali metals decorated 2D GeSe for hydrogen storage: a first principle study

Based on first principles calculations, we computational design the alkali metal (AM) decorated GeSe monolayer for hydrogen storage. The adsorption mechanism of H2 molecules on AM decorated GeSe monolayer is explored. Our study proves that the clustering behavior of AMs on GeSe monolayer is suppressed. It is found that the bonding interaction between H2 molecule and pristine GeSe monolayer can be enhanced by the decoration of AM adatoms. We predict a gravimetric density of 5.53 wt% for hydrogen storage achieved by the adsorption of H2 molecules on two sides of Li decorated GeSe monolayer. Our simulation also predicts that the process of hydrogen adsorption on Li decorated 2D GeSe is reversible.