Separation-Based Adsorption of H2 from Binary Mixtures inside Single, Double, Triple Walled Boron-Nitride Nanotubes: A Grand- Canonical Monte-Carlo Study

Document Type: Original Research Paper

Authors

1 Department of Physics, Faculty of Science, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran.

2 Department of Chemistry, Faculty of Science, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran.

3 Department of Chemistry, Faculty of Basic Sciences, University of Neyshabur, Neyshabur, Iran

10.22034/jna.2019.669851

Abstract

This study investigates the separation based on adsorption of the binary gas mixture of hydrogen with
biogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15),
(29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walled ((11,11)@(15,15), (7,7)@(22,22) DWBNNTs)
and triple walled ((8,8)@(11,11)@(15,15) and (7,7)@(15,15)@(22,22) TWBNNTs) boron nitride
nanotubes via the grand canonical Monte Carlo (GCMC) simulation. Two models, namely, spherical and
site-site models, are employed for gas. Two conditions are used for the SWBNNTs, i.e., SWBNNTs with
atomic charges and SWBNNTs without atomic charges. This paper also examines the impact of nanotube
diameters on binary mixture adsorption. The results indicate that considering the H2/gas separation in
the studied BNNTs, the H2 separation from He and the H2 separation from Ar have the maximum and
minimum selectivity values, respectively. Also, with increasing pressure and temperature, the values of
the H2/He selectivity in the studied BNNTs decrease.

Keywords