Hydrogen storage on calcium-decorated BC3 sheet: A first principles study

Hydrogen storage on the calcium-decorated BC3 sheet is studied by first principles calculations. We find that the Ca atoms can be strongly adsorbed on the BC3 sheet without clustering, which facilitates the reversible hydrogen adsorption and desorption. For one Ca atom adsorbing on the (2 x 2) BC3 unit cell, each Ca could adsorb up to six hydrogen molecules. By adsorbing Ca atoms on both sides of the BC3 sheet to form a (1 x 1) pattern, a hydrogen capacity up to 8.4 wt % can be achieved, and the average binding energy of hydrogen molecules adsorbed by Ca atoms is about 0.28 eV. (C) 2010 American Institute of Physics. [doi:10.1063/1.3532108]