H2 adsorption on Ag-nanocluster/single-walled carbon nanotube composites: a molecular dynamics study on the effects of nanocluster size, diameter, and chirality of nanotube.

Abstract

The H2 physisorption on AgN (with N = 32, 108, 256, 500, and 864)/carbon nanotube (CNT; in armchair and zigzag structures with diameters between 0.54 and 2.98 nm) composites were studied by molecular dynamic simulation to investigate the effect of nanocluster size, diameter, and chirality of nanotube on the adsorption phenomena. The calculations indicate that the effects of nanocluster properties are more important than those of the nanotube, in such a way that increase of nanocluster size, decreases the H2 adsorption. Also, the diameter and chirality of CNTs have considerable influence on the adsorption phenomena. As the diameter of nanotube is increased, the amount of adsorption is decreased. Moreover, H2 molecules have more tendencies to those nanoclusters located on the armchair nanotubes than the zigzag ones. Another important result is the reversibility of H2 adsorption on these materials in which the structure of composite in vacuum and after reduction of H2 pressure to zero, is not changed, considerably.