Efficient Helium Separation with Two-Dimensional Metal–Organic Framework Fe/Ni-PTC: A Theoretical Study

Helium (He) is one of the indispensable and rare strategic materials for national defense and high-tech industries. However, daunting challenges have to be overcome for the supply shortage of He resources. Benefitted from the wide pore size distribution, sufficient intrinsic porosity, and high specific surface area, metal–organic framework (MOF) materials are prospective candidates for He purification in the membrane-based separation technology. In this work, through first-principles calculations and molecular dynamics (MD) simulations, we studied the permeability and filtration performance of He by the newly synthesized two-dimensional Fe-PTC MOF and its analogue Ni-PTC MOF. We found that both Fe-PTC and Ni-PTC have superior high performance for He separation. The selectivity of He over N(2) was calculated to be ~10(17) for Fe-PTC and ~10(15) for Ni-PTC, respectively, both higher than most of the previously proposed 2D porous membranes. Meanwhile, high He permeance (10(−4)~10(−3) mol s(−1) m(−2) Pa(−1)) can be obtained for the Fe/Ni-PTC MOF for temperatures ranging from 200 to 500 K. Therefore, the present study offers a highly prospective membrane for He separation, which has great potential in industrial application.