Isotopic and spin selectivity ofH2adsorbed in bundles of carbon nanotubes

Abstract

Due to its large surface area and strongly attractive potential, a bundle of carbon nanotubes is an ideal substrate material for gas storage. In addition, adsorption in nanotubes can be exploited in order to separate the components of a mixture. In this paper, we investigate the preferential adsorption of ${\mathrm{D}}_{2}$ versus ${\mathrm{H}}_{2}$ (isotope selectivity) and of ortho versus para (spin selectivity) molecules confined in the one-dimensional grooves and interstitial channels of carbon nanotube bundles. We perform selectivity calculations in the low coverage regime, neglecting interactions between adsorbate molecules. We find substantial spin selectivity for a range of temperatures up to 100 K, and even greater isotope selectivity for an extended range of temperatures, up to 300 K. This isotope selectivity is consistent with recent experimental data, which exhibit a large difference between the isosteric heats of ${\mathrm{D}}_{2}$ and ${\mathrm{H}}_{2}$ adsorbed in these bundles.