AI Article Synopsis
- Kinetic quantum sieving (KQS) and chemical affinity quantum sieving (CAQS) are two methods for separating hydrogen isotopes using porous materials, specifically focused on pore size and adsorption capabilities.
- Researchers doped alkali earth metals like Be, Mg, and Ca into UiO-67 to enhance hydrogen (H) and deuterium (D) separation, finding that the beryllium (Be) dopant showed superior performance based on theoretical calculations.
- The study reveals Be-doped UiO-67 has a predicted D/H selectivity of 49.4 at 77 K, outperforming existing experimental results, and indicates that the dynamic behavior of H and D within this framework contributes to its efficient
Article Abstract
Kinetic quantum sieving (KQS) based on pore size and chemical affinity quantum sieving (CAQS) based on adsorption site are two routes of porous materials to separate hydrogen isotope mixtures. Alkali earth metals (Be, Mg, and Ca) were doped into UiO-67 to explore whether these metal sites can promote H/D separation. Based on the zero-point energy and adsorption enthalpy calculated by density functional theory calculations, the Be dopant shows better H/D separation performance than other alkali earth metal dopants and unsaturated metal sites in metal-organic frameworks based on CAQS. Orbital interaction strongly relates to the chemical affinity and further influences the D/H selectivity. Moreover, the predicted D/H selectivity of Be-doped sites (49.4) at 77 K is even larger than the best experimental result (26). Finally, the different dynamic behaviors of H and D on Be-doped UiO-67 indicate its strong H/D separation performance via KQS.
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| http://dx.doi.org/10.1021/acs.jpclett.2c03657 | DOI Listing |
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