Abstract

In this work, we investigute the double-walled carbon nanotube (DWCNT) with multi-vacancy defects as a material of hydrogen storage by doing First-princles calculation. By analyzing the interaction energy between hydrogen and DWCNT with double-vacancy defects, the energy barrier for hydrogen to comeover for entering DWCNT(6,6)/(11,11) can be obtained, which also helps discover the corresponding structure with the lowest energy barrier. Among all kinds of DWCNT(6,6)/(11,11) with the defect of 6V@6V has the lowest energy barrier. The energies required for hydrogen to pass through the outer tube (11,11) and the inner tube (6,6) are 1.77 eV and 0.38 eV, respectively. Furthermore, the same energies are 0.26 eV and

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