Abstract:The MOF Ni(bdc)(ted)0.5 was selected as the hydrogen isotope separation material in this paper and the separation mechanism of this material was investigated by molecular simulation. Theoretical calculations proved that Ni(bdc)(ted)0.5 had chemical affinity quantum sieving (CAQS) effect and kinetic quantum sieving (KQS) effect. Because the adsorption capacity of D2 in Ni(bdc)(ted)0.5 was larger than H2 and the diffusion rate was smaller than H2 at 77 K, Ni(bdc)(ted)0.5 could realize the separation of hydrogen … Show more
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