Hydrogen storage on Li-decorated B4N: A first-principle calculation insight

The hydrogen storage performances of Li functionalized B4N re-entrant honeycomb monolayer are investigated by using density functional theory (DFT) calculations. The calculated results indicate that dispersed Li atoms can strongly bond with two N atoms with a large average binding energy. It is found that each Li atom on B4N monolayer can capture up to four H2 molecules with a desirable average adsorption energy of 0.16 eV/H2. And in the fully loaded case, forming B32N8Li4-16H2 compounds, the hydrogen storage density is up to 6.23 wt%. Ab initio molecular dynamics (AIMD) results manifest that Li-decorated B4N has good reversible adsorption performance on H2 molecules. The Bader charge and density of states (DOS) analysis demonstrate hydrogen molecules are physically adsorbed on the Li atoms via the electrostatic interactions. These findings suggest that Li decorated B4N monolayer can be a very potential hydrogen storage material.