High‐capacity hydrogen storage on Li‐decorated B₁₆N₁₆

Abstract

The hydrogen adsorption on B 16 N 16 clusters decorated by Li atoms is studied by density functional theory calculations. Li atoms transfer their electrons to the B atoms in B 16 N 16 and form Li + cations. The charges on Li are larger than 0.8 e. The hydrogen molecules are moderately polarized and adsorbed on the Li + ions. The results indicate that each Li atom can adsorb two H 2 molecules with an adsorption energy of about 0.16 eV/H 2 . The gravimetric hydrogen density can reach 9.15 wt% when B 16 N 16 Li 12 adsorbs 24 H 2 . The present calculation results are helpful for exploring reversible hydrogen storage materials with high recycling storage capacity at ambient conditions.