TY - JOUR
T1 - High-efficiency helium separation through g-C2O membrane
T2 - A theoretical study
AU - Liu, Xuefeng
AU - Chang, Xiao
AU - Zhu, Lei
AU - Li, Xiaofang
N1 - Publisher Copyright:
© 2018 Elsevier B.V.
PY - 2019/2/1
Y1 - 2019/2/1
N2 - It 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.
AB - It 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.
KW - DFT
KW - Helium separation
KW - Molecular dynamics simulations
KW - Selectivity and permeance
KW - g-CO membrane
UR - http://www.scopus.com/inward/record.url?scp=85055251345&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2018.10.022
DO - 10.1016/j.commatsci.2018.10.022
M3 - Article
SN - 0927-0256
VL - 157
SP - 1
EP - 5
JO - Computational Materials Science
JF - Computational Materials Science
ER -