Hydrogen dissociation on diene-functionalized carbon nanotubes
- 8 August 2012
- journal article
- Published by Springer Science and Business Media LLC in Journal of Molecular Modeling
- Vol. 19 (1), 255-261
- https://doi.org/10.1007/s00894-012-1542-9
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 H_2 dissociation on the pristine and functionalized CNTs have been compared. The dissociation energy of the H_2 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, H_2 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.Keywords
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