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

Journal of Nanoanalysis

مقالات آماده انتشار، پذیرفته شده، انتشار آنلاین از تاریخ 02 شهریور 1398

نوع مقاله: Original Research Paper

شناسه دیجیتال (DOI): 10.22034/jna.2019.1874706.1150

نویسندگان

Zohreh Ahadi¹؛ Muhammad Shadman Lakmehsari^{* 2}؛ Vahid Sokhanvaran³؛ Jamal Davoodi¹

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

²Department of Chemistry, Faculty of Science, University of Zanjan

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

چکیده

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.

کلیدواژه‌ها

GCMC؛ Hydrogen؛ binary mixtures؛ BNNT؛ separation