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Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics
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Physisorption and storage of molecular hydrogen on single-walled carbon nanotube (SWCNT) of various diameters and chiralities are studied by means of classical molecular dynamics (MD) simulations and a force field validated using DFT-D2 and CCSD(T) calculations. A nonrigid carbon nanotube model is implemented with stretching (C−C) and valence angle potentials (C− C−C) formulated as Morse and Harmonic cosine potentials, respectively. Our results evidence that the standard Lennard-Jones potential fails to describe the H2−H2 binding energies. Therefore, our simulations make use of a potential that contains two-body term with parameters obtained from fitting CCSD(T)/CBS binding energies. From our MD simulations, we have analyzed the interaction energies, radial distribution functions, gravimetric densities (% wt), and the distances of the adsorbed H2 layers to the three zigzag type of nanotubes (5,0), (10,0), and (15,0) at 100 and 300 K.
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FAGINAS-LAGO, Noelia, et al. Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics. Journal of Physical Chemistry A. 2016. Vol. 120, num. 32, pags. 6451-6458. ISSN 1089-5639. [consulted: 22 of October of 2026]. Available at: https://hdl.handle.net/2445/105791