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H 2 adsorption on Ag‐nanocluster/single‐walled carbon nanotube composites: A molecular dynamics study on the effects of nanocluster size, diameter, and chirality of nanotube
Author(s) -
Akbarzadeh Hamed,
Shamkhali Amir Nasser
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23817
Subject(s) - zigzag , carbon nanotube , nanoclusters , nanotube , physisorption , adsorption , materials science , chirality (physics) , molecular dynamics , nanotechnology , chemical physics , composite material , chemical engineering , computational chemistry , chemistry , geometry , physics , mathematics , chiral symmetry breaking , quantum mechanics , quark , nambu–jona lasinio model , engineering
The H 2 physisorption on Ag N (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 H 2 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, H 2 molecules have more tendencies to those nanoclusters located on the armchair nanotubes than the zigzag ones. Another important result is the reversibility of H 2 adsorption on these materials in which the structure of composite in vacuum and after reduction of H 2 pressure to zero, is not changed, considerably. © 2015 Wiley Periodicals, Inc.