Li-doped BC3 sheet for high-capacity hydrogen storage

Hydrogen storage on Li-doped BC3 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 x 2) BC3 supercell, each Li atom could adsorb four hydrogen molecules. By adsorbing Li atoms on both sides of BC3 sheet to form the (1 x 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 BC3 sheet is the favorable candidate material for the reversible hydrogen adsorption and desorption at near ambient conditions. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4711038]