Abstract
Metal-organic frameworks (MOFs) are considered as ideal materials for ion separation. HKUST-1, as a subclass of MOFs, has been employed to construct novel membranes for Li+/Mg2+ separation due to its appropriate pore size. However, HKUST-1 hardly achieves the expected Li+/Mg2+ selectivity. To this end, molecular dynamics simulation is employed to investigate the ionic transmembrane permeation from the viewpoint of atomic level. The effects of window and cavity in HKUST-1 are separately explored. The crystal window behaves a combined effect of size-sieving and electrostatic affinity on the Li+/Mg2+ permselective transport. The presence of Mg2+ leads to an enhanced ionic association, which greatly blocks the confined Li+ transport in the cavity. Accordingly, it is necessary to block the entry of Mg2+ into the HKUST-1 cavities for relieving the confined ionic associations. This work not only helps to understand the mechanism of Li+/Mg2+ permselective transport, but also promotes the design of high-performance membranes with the help of HKUST-1 for Li+/Mg2+ separation.
Published Version
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