▎ 摘　　要

This paper studies various approaches of hydrogen-, boron-, nitrogen, and fluorine-doped graphene structures as selective membranes for helium gas diffusion in the presence of natural gas. Due to the study of the doping effect onto the diffusion process, the helium gas atoms pass through the created cavities in the doped nanoporous graphene membranes of C90H27, C87H27B3, C84H27N3, and C87H27F3. All calculations performed using GAMESS program. Results analysis by the quantum theory of Atoms In Molecules (AIM) and Natural Bond Orbital (NBO) showed that C87H27B3 has the highest probability of passing He through the natural gas. To investigate the temperature effect, the selectivity of helium atoms over natural gas calculated over the temperature range 300 K-1000 K. The results show that helium gas separation from other natural gas in 300 K reaches to a maximum amount. We believed that our result could give a good insight into extracting the He from natural gas in oil wells.