Abstract
Chemical functionalization of a zigzag carbon nanotube (CNT) with 1, 3-cyclohexadiene (CHD), previously reported by experimentalists, has been investigated in the present study using density functional theory in terms of energetic, geometric, and electronic properties. Then, the thermodynamic and kinetic feasibility of H2 dissociation on the pristine and functionalized CNTs have been compared. The dissociation energy of the H2 molecule on the pristine and functionalized CNT has been calculated to be about -1.00 and -1.55 eV, while the barrier energy is found to be about 3.70 and 3.51 eV, respectively. Therefore, H2 dissociation is thermodynamically more favorable on the CNT-CHD system than on the pristine tube, while the favorability of the dissociation on the pristine tube is higher in term of kinetics.
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