Saleheh Razavi - Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
S.Majid Hashemianzadeh - Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran
Z. Bolboli Nojini - Faculty of Chemistry, Bu-Ali Sina University, Hamedan, Iran

A canonical Monte Carlo (CMC) simulation was employed to predict the adsorption capacity of hydrogen in single-walled silicon nanotube (SWSiNT) of a hypothetical armchair structural model. five temperatures (77,100,200,273 and 313K), and pressure range 1.0 to 10.0 MPa were chosen to investigate the effect of temperature and pressure on the adsorption behaviour. The results showed that the gravimetric adsorption capacity amounts increase when the temperature decreases or the pressure increases and also hydogen adsorption on outer surface of tube is higher compared to the inner surface . All adsorption isotherms for H2 are characterized by type I (Langmuir shape), indicating improved solid-fluid interactions. In addition ,The CMC simulation of nanotube with H2 showed enhancement of H2 adsorptivity of SiNT, as compared with CNT. Concretely, the (14, 14) SWSiNT present distinct improvement in the gravimetric adsorption capacity of H2 at 298 K under pressure range of 1.0 to 10.0 MPa, as compared with isodiameter (22, 22) CNT. This recommends that SiNT is a capable candidate for hydrogen storage.

single-walled silicon nanotube , molecular simulation , hydrogen adsorption,adsorption isotherm, Lennard-Jones potential