首页|A DFT investigation into the possibility of using noble gas encapsulated fullerenes for Li storage
A DFT investigation into the possibility of using noble gas encapsulated fullerenes for Li storage
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NSTL
Elsevier
Density functional theory calculations are used to explore the Li storage capacity of Ng(m) endohedral C-60 fullerenes (Ng = He, Ne, Ar, Kr, Xe; m = 1, 2). Formation energies of Ng endohedral fullerenes are negative, ranging from -2.65 to -13.11 kcal/mol (at the PBE/DNP level). The incorporation of Ng and Ng(2) moieties into C-60 enhances the adsorption energy of Li. The maximum adsorption energy of the Li atom on Xe-2 encapsulated C-60 is about -45 kcal/mol, which is 7% larger than that of on pure C-60. The presence of Ng atoms lowers the energy barrier for Li migration to neighboring pentagon or hexagon rings.
NSTL
Elsevier
