H₂adsorption 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.

Temperature dependence of the transport of single‐file water molecules through a hydrophobic channel

“…[27] Known carbon-carbon and carbon-water interaction parameters were used. [1][2][3][4][5][6][7][8] The particle-mesh Ewald method was used to treat the long-range electrostatic interactions. [28] Periodic conditions were applied in all directions.…”

“…The TIP3P water model was used . Known carbon‐carbon and carbon‐water interaction parameters were used . The particle‐mesh Ewald method was used to treat the long‐range electrostatic interactions .…”

“…Thus, not only our life but also life itself depends on the mass transport. During the past decade, there has been a great dedication on the transport properties of water through carbon nanotubes (CNTs) both in computer simulations [1][2][3][4][5][6][7][8] and experiments. [9][10][11] Actually, CNTs not only have regular structures with controllable size but also have frictionless interior surface, making themselves as fast water transporters.…”

Pt–Co nanocluster in hollow carbon nanospheres

“…The temperature of the systems was controlled using Nosé–Hoover thermostat with a relaxation time of 0.1 ps. Previous works have also used successfully the same relaxation time for this thermostat . To investigate whether our systems have been achieved the equilibrium and stability, we have drawn the graphs of configurational energy, total energy, and temperature versus the simulation time for the different systems considered in this work and presented in Supporting Information Figures S5–S7.…”

Oxidation of Ni13 clusters

“…All of this made cluster science an essential part of modern technological and industrial advances. Some examples of great importance are as energetic materials, sensors, bioimaging, therapy, diagnostic and theranostics, hydrogen storage, water purification, catalysis, and nanodevices …”