期刊
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
卷 89, 期 -, 页码 148-154出版社
ELSEVIER
DOI: 10.1016/j.physe.2017.02.018
关键词
All-boron fullerene; Lithium; Adsorption; Nanostructures
The interaction of Li and Li+ with a B-40 all-boron fullerene was theoretically investigated at the B3LYP, and Minnesota 2006 levels of theory. It was found that, unexpectedly, the interaction Li+ cation with the electron deficient B-40 fullerene is stronger than the Li, atom. It indicates that the B-40 fullerene does not act as a conventional Lewis acid because of its highly correlated structure. Frontier molecular orbitals, partial density of states, and natural bond orbital analyses were used to discuss this unusual behavior. Our calculations indicate that this behavior makes the B-40 fullerene more appropriate for application in the Li-ion batteries as anode material. The calculated cell voltage is about 530 mV. Also, it was found that Hartree Fock (HF) exchange percentage of density functionals has a reverse effect on the adsorption energies of Li and Li+. This energy is increased and decreased, respectively, for Li+ and Li adsorptions by increasing %HF exchange. Finally, a potential energy surface for Li and Li+ penetration into B-40 fullerene was predicted.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据