Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/105791
Title: | Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics |
Author: | Faginas-Lago, Noelia Yeni, D. Huarte Larrañaga, Fermín Wang, Y. Alcamí, M. Martin, F. |
Keywords: | Absorció Nanotubs Carboni Dinàmica molecular Química quàntica Absorption Nanotubes Carbon Molecular dynamics Quantum chemistry |
Issue Date: | 28-Jul-2016 |
Publisher: | American Chemical Society |
Abstract: | 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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpca.5b12574 |
It is part of: | Journal of Physical Chemistry A, 2016, vol. 120, num. 32, p. 6451-6458 |
URI: | http://hdl.handle.net/2445/105791 |
Related resource: | https://doi.org/10.1021/acs.jpca.5b12574 |
ISSN: | 1089-5639 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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