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The capacity of carbon atomic chains with different terminations for hydrogenstorage is studied using first-principles density functional theorycalculations. Unlike the physisorption of H2 on the H-terminated chain, we showthat two Li (Na) atoms each capping one end of the carbon chain can hold ten H2molecules with optimal binding energies for room temperature storage. Thehybridization of the Li 2p states with the H2 sigma orbitals contributes to theH2 adsorption. However, the binding mechanism of the H2 molecules on Na arisesonly from the polarization interaction between the charged Na atom and the H2.Moreover, additional H2 molecules can be bound to the carbon atoms at the chainends due to the charge transfer between Li 2s2p (Na 3s) and C 2p states.Importantly, dimerization of these isolated metal-capped chains does not affectthe hydrogen binding energy significantly. In addition, a single chain can bestabilized effectively by termination on the C60 clusters. With a hydrogenuptake of > 10 wt % on Li-coated C60-Cn-C60 (n = 5, 8), the Li12C60-Cn-Li12C60complex, without reducing the number of adsorbed H2 molecules per Li, can serveas better building blocks of polymers than the (Li12C60)2 dimer. These findingssuggest a new route to design cluster-assembled storage materials based onterminated sp carbon chains.

Realization of high-capacity hydrogen storage using carbon atomic chains: the role of terminations