Liu, XuefengChang, XiaoZhu, LeiLi, Xiaofang2020-06-030927-0256http://hdl.handle.net/1885/204768It is significant to realize helium separation due to its wide application in welding process and cryogenic science. In this work, density functional theory (DFT) calculations and molecular dynamic (MD) simulations are performed to investigate the helium separation performance of g-C2O membrane. The DFT calculation results show that the energy barrier for He molecule passing through g-C2O membrane is only 0.04 eV while the energy barriers for Ne, Ar, CO2, CO, N2 and CH4 molecules are 0.13 eV, 0.89 eV, 0.20 eV, 0.33 eV, 0.41 eV and 1.71 eV, respectively. Besides, g-C2O membrane exhibits high He selectivity towards other gas molecules in a wide range of temperatures. The MD simulation results demonstrate that the He permeance of g-C2O membrane is as high as 1.03 × 107 GPU at room temperature (300 K). Therefore, in terms of He selectivity and permeance, g-C2O membrane is an excellent helium separation membrane.This work is supported by the Natural Science Foundation of Shandong Province (ZR2018BEM033), the Fundamental Research Funds for the Central Universities (18CX02022A), Taishan Scholar Foundation (ts20130929).application/pdfen-AU© 2018 Elsevier B.V.201910.1016/j.commatsci.2018.10.0222019-12-19