Hydrogen storage on Li-decorated B <sub>4</sub> N: a first-principle calculation insight
Yuhua Wei, Feng Gao, Jiguang Du, Gang Jiang
Abstract
Abstract The hydrogen storage performance of Li functionalized B 4 N re-entrant honeycomb monolayer is investigated by using density functional theory 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 B 4 N monolayer can capture up to four H 2 molecules with a desirable average adsorption energy of 0.16 eV/H 2 . In the fully loaded case, forming B 32 N 8 Li 4 –16H 2 compounds, the hydrogen storage density is up to 6.23 wt%. Ab initio molecular dynamics results manifest that Li-decorated B 4 N has a good reversible adsorption performance on H 2 molecules. The Bader charge and density of states analysis demonstrates that hydrogen molecules are physically adsorbed on the Li atoms via the electrostatic interactions. These findings suggest that Li decorated B 4 N monolayer can be a very potential hydrogen storage material.