The problem of ever-increasing industrial demand versus the supply shortage of helium (He) is inevitably encountered by scientists worldwide. Membrane-based separation technology provides an economical method to alleviate the current He scarcity. In this study, using a combination of first-principles calculations and molecular dynamics simulations, it is theoretically demonstrated that the phosphorus carbide membrane P 2 C 3 possesses high efficiency in He separation from the natural gas (H 2 , N 2 , CO, H 2 O, CO 2 , and CH 4 ) and other noble gas atoms (Ne and Ar). In addition, the He permeance exceeds 10 -4 mol m -2 s -1 Pa -1 over a wide range of temperatures (200-500 K), which is far beyond the industrially acceptable value. Combining the zero-point-energy and quantum tunneling effects, the quantum analysis shows that the P 2 C 3 membrane has great potential for 3 He/ 4 He isotope separation, thus providing a combined means for both He and 3 He isotope separation. The results uncover a new solution of utilizing P 2 C 3 nanomaterial as a novel medium for gas treatment and the findings of this study will promote experimental efforts in the future.
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