DFT STUDY OF HYDROGEN STORAGE ON Li- AND Na-DOPED C59B HETEROFULLERENE

Abstract

Effect of light alkali metal ( Li and Na ) decorated on the C 59 B heterofullerene for hydrogen storage is considered using DFT-MPW1PW91 method. Results show that Li and Na atoms strongly prefer to adsorb on top of five-member and six-member ring where a carbon atom is replaced by a boron atom. Significant charge transfer from the alkali metal to the C 59 B compensates for the electron deficiency of C 59 B and makes the latter aromatic in nature. Corrected binding energies of hydrogen molecule on the alkali-doped C 59 B using counterpoise method, structural properties and NBO analysis indicate that first hydrogen molecule is adsorbed physically and does not support minimal conditions of DOE requirement. Finally, positive values of binding energies for the adsorption of a second hydrogen molecule show that alkali doped C 59 B are capable of storing a maximum of one hydrogen molecule.