Vacancy Defects in Carbon Nanotubes for Hydrogen Storage
Keywords:DFT, CNT, Hydrogen Storage, Vacancy defects, Adsorption Energy
The hydrogen storage outside and inside carbon nanotube (CNT) has investigated at different positions using density functional theory (DFT) and applying 6-31g basis set. In addition, the effect of vacancy defects on hydrogen storage has been studied including mono-vacancy, di-vacancy and isolated monovacancy defects. The adsorption energy, HOMO (highest occupied molecular Orbital),
LUMO (lowest unoccupied molecular orbital), energy gap, dipole moment and Mullikan Analysis are discussed. The results show that hydrogen molecule cannot be stored inside the CNT. However, the hydrogen molecule prefers to be stored outside the nanotubes. The most candidate CNT for hydrogen storge is found to be mono-vacancy defected CNT with hydrogen adsorption energy -3.8 eV.
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