A possible way to develop high-temperature hydrogen isotope separation MOFs anti-β irradiation as PFR column packing material for TCAP

• The strategy to enhance the separation capability of TCAP was proposed. • The equivalence calculations of β-ray were used to predict tritium irradiation dose. • The theory of metal dihydrogen bonding was used for hydrogen isotopes separation . Deuterium-tritium fusion provides promising aspects for future energy supply. However, it is constrained by low D-T burning effectiveness, necessitating a deuterium–tritium separation step during operation. The thermal cycling absorption process method demonstrates the potential for extensive deuterium–tritium separation. Nevertheless, its separation efficiency can be further ameliorated via optimizing plug-flow reverser column. MOFs deliver favorable separation efficiency and can be therefore introduced as filling materials for PFR column, but suffer from the β-irradiation stability issues. Furthermore, MOFs are mostly work at ultra-low temperatures, and guiding principles toward how to design and develop MOFs working at higher temperatures need to fill in. Herein, anti- β -irradiation MOF-303 was elaborately selected. 1 g MOF-303 could separate at most 0.29 g of tritium with an abundance of 98.4 % from 5T 2 :95D 2 tail gas within 4 ab/desorption cycles extrapolated from enrichment experiments combining calculation results. Further, Cu(I)-MOF-303 and Ag-MOF-303 with open metal sites were developed via a metal docking strategy, where the suitable hydrogen isotope separating temperature improved from 30 K to 50 K by taking advantage of metal dihydrogen bonds. The experiments demonstrate that Cu(I)-MOF-303 exhibits enhanced β -radiation resistance and a higher separating temperature compared with MOF-303. This renders Cu(I)-MOF-303 bright candidate as filling material for plug-flow reverser column in thermal cycling absorption process, thereby promoting the deuterium–tritium separation efficiency and, consequently, the process of fusion energy research.