Li-doped BC_3 sheet for high-capacity hydrogen storage

摘要

Hydrogen storage on Li-doped BC_3 sheet is studied by the first principles calculations. The Li atoms can be strongly adsorbed on the BC3 sheet without clustering. For one Li atom adsorbed on the (2 × 2) BC_3 supercell, each Li atom could adsorb four hydrogen molecules. By adsorbing Li atoms on both sides of BC_3 sheet to form the (1 × 1) pattern, the hydrogen capacity of 10.11 wt. % can be achieved and adsorption energy of each hydrogen molecule is in the range of 0.22-0.34 eV. The Li-doped BC_3 sheet is the favorable candidate material for the reversible hydrogen adsorption and desorption at near ambient conditions.