TY - JOUR
T1 - Gas processing with intrinsically porous 2D membranes
AU - Moses, Isaiah A.
AU - Barone, Veronica
N1 - Funding Information:
Acknowledgement is made to the donors of the American Chemical Society Petroleum Research Fund for support of this work through award PRF 57236-ND6. The authors acknowledge the computational resources and services provided by the Institute for Cyber-Enabled Research at Michigan State University.
Funding Information:
Acknowledgement is made to the donors of the American Chemical Society Petroleum Research Fund for support of this work through award PRF 57236-ND6. The authors acknowledge the computational resources and services provided by the Institute for Cyber-Enabled Research at Michigan State University.
Publisher Copyright:
© 2021
PY - 2022/1/15
Y1 - 2022/1/15
N2 - The importance of membranes for the processing of gases with significant technological as well as environmental impact is rapidly increasing given their advantages in operation, low energy consumption, and efficiencies. In this work we employ density functional theory calculations to investigate the performance of a number of intrinsically porous two-dimensional (2D) membranes for gas separation applications. Our results indicate that gases with small kinetic diameters such as He, H2O, Ne, H2, and CO2 present low energy barriers and high permeability through these membranes, in contrast to other components of natural and atmospheric gases. Additionally, we show that some of the studied membranes present high selectivities for a number of permeating gases. Our results indicate that these materials are promising candidates for applications in gas processing such as natural gas dehydration and sweetening, He recovery, O2 and N2 production from air, H2 purification, and CO2 capturing.
AB - The importance of membranes for the processing of gases with significant technological as well as environmental impact is rapidly increasing given their advantages in operation, low energy consumption, and efficiencies. In this work we employ density functional theory calculations to investigate the performance of a number of intrinsically porous two-dimensional (2D) membranes for gas separation applications. Our results indicate that gases with small kinetic diameters such as He, H2O, Ne, H2, and CO2 present low energy barriers and high permeability through these membranes, in contrast to other components of natural and atmospheric gases. Additionally, we show that some of the studied membranes present high selectivities for a number of permeating gases. Our results indicate that these materials are promising candidates for applications in gas processing such as natural gas dehydration and sweetening, He recovery, O2 and N2 production from air, H2 purification, and CO2 capturing.
KW - Diffusion barrier
KW - Gas separation
KW - Porous 2D membrane
KW - Selectivity
UR - http://www.scopus.com/inward/record.url?scp=85118952454&partnerID=8YFLogxK
U2 - 10.1016/j.matchemphys.2021.125426
DO - 10.1016/j.matchemphys.2021.125426
M3 - Article
AN - SCOPUS:85118952454
VL - 276
JO - Materials Chemistry and Physics
JF - Materials Chemistry and Physics
SN - 0254-0584
M1 - 125426
ER -