Boron doped fullerene c60 as catalyst for naalh4

Abstract

We report results of our first principles calculation using density functional theory to investigate the effect of boron doping in complexes C60-n Bn NaAlH4; n = 1–4. NaAlH4 molecule interacts weakly with pure C60 and the interactions are enhanced for C60-n Bn. The hydrogen release energy for NaAlH4 decreases with boron doping in C60 cage and is minimum for n = 1. The H release energy is found to decrease significantly from 3.82 eV in NaAlH4 molecule to 3.20, 2.05, 2.23, 2.09 and 2.35 eV in C60 NaAlH4, C59BNaAlH4, C58 B2 NaAlH4, C57 B3 NaAlH4 and C56 B4 NaAlH4 respectively.