Enhanced Hydrogen Storage on Li-Dispersed Carbon Nanotubes

摘要: High storage capacity and a moderate binding strength are two important requirements that must be met for the successful development of hydrogen materials. In present work we demonstrate optimizing number position dopants, configuration eight Li dispersed at hollow sites above hexagonal carbon rings, can lead to an extremely high H2 13.45 wt %. Moreover, our local density approximation calculations predict average adsorption energy is −0.17 eV/H2, which close lowest requirement (−0.20 eV/H2) as proposed by U.S. Department Energy. The electronic analysis demonstrates salient points, namely best dopants those whose bands overlap strongly with nanotube simultaneously; second, all atoms in fully ionized thus attainable. These results provide insight into mechanisms govern storage.