Stable molecular hydrogen isotopes, D2 and T2, are both scarce and essential in several energy, industrial, and large-scale fundamental research applications. Due to the chemical similarity of these isotopes, their extraction and purification from hydrogen has relied for decades on expensive and energy-demanding processes. However, factoring in the phenomenon of quantum sieving could provide a new route for these separations. In this work, we have explored how to separate hydrogen isotopes by adsorption taking these quantum effects into account. To this end, we have conducted adsorption measurements to test our deuterium model and performed a widespread computational screening over 210 pure-silica zeolites for D2/H2 and T2/H2 separations. Based on low-coverage adsorption properties, a reduced set of zeolites have been singled out and their performance in terms of adsorption capacity, selectivity, and dynamic behavior have been assessed. Overall, the BCT-type zeolite clearly stands out for highly selective separations of both D2 and T2 over H2, achieving the highest reported selectivities at cryogenic temperatures. We also identified other interesting zeolites for the separation of hydrogen isotopes that offer an alternative way to tackle similar isotopic separations by an aimed selection or design of porous materials.
Keywords: adsorption; deuterium; diffusion; hydrogen; hydrogen isotopes; quantum sieving; separation; tritium; zeolite.