Density functional theory study on Li-decorated B 12N 12 cage for hydrogen storage behavior

Abstract

Hydrogen storage behavior in a Li-decorated B 12N 12 cage is investigated using first-principles calculations based on density functional theory (DFT). In the optimized adsorption structure, three Li atoms are adsorbed above the N atom of the B 12N 12 cage (Top-N site). Each Li atom is adsorbed on the bridge site of B - N between the four- and six-membered rings. In addition, each Li atom in the B 12N 12 cage adsorbs three H 2 molecules, and two H 2 molecules are adsorbed outside the B 12N 12 cage, with an average H 2 adsorption energy of - 0.14 eV. Inside the B 12N 12 cage, the adsorbed hydrogen remains in the molecular form. Our work shows that the maximum hydrogen storage capacity of Li-decorated B 12N 12 cage is 9.1% (w). © Editorial office of Acta Physico-Chimica Sinica.