A windowed carbon nanotube membrane for CO2/CH4 gas mixture penetration separation: insights from theoretical calculation

A new class of species-permselective molecular sieves with functionalized nanowindows has been prepared by modifying the armchair single-walled carbon nanotubes (SWNTs) of a pillared graphene membrane, namely windowed carbon nanotube membrane. The mechanism and characteristics of the windowed carbon nanotube membrane for the selective separation of the CO2/CH4 gas mixture are comprehensively and deeply studied. Selective gas separation has a great dependence not only on the interaction of the gas adsorbing on the graphene membrane and inside the CNT channel but also with the energy barrier for the gas diffusing through the nanowindow. In all the functional nanowindows investigated, CH4 is completely rejected by the N/F-modified nanowindows while maintaining extremely high CO2 permeability. The CO2 permeance of the nanowindows is as high as 109 GPU. It emerged that these windowed carbon nanotube membranes are efficient species-selective molecular sieves possessing excellent CO2/CH4 selectivity and brilliant CO2 capture capability.

[1]  Changjun Li,et al.  The study of the dynamic response of the natural gas pipeline aerial crossing during pigging process: A Review , 2021, Journal of Fluids and Structures.

[2]  Gürkan Sin,et al.  Dynamic Simulation of Natural Gas Transmission Pipeline Systems through Autoregressive Neural Networks , 2021, Industrial & Engineering Chemistry Research.

[3]  Yujun Feng,et al.  Deliquification of Low-Productivity Natural Gas Wells with In Situ Generated Foams and Heat , 2021 .

[4]  A. Steinfeld,et al.  High-purity nitrogen production from air by pressure swing adsorption combined with SrFeO3 redox chemical looping , 2020 .

[5]  W. Koros,et al.  Isomer-tailored carbon molecular sieve membranes with high gas separation performance. , 2020, ChemSusChem.

[6]  Yongjin Lee,et al.  Engineering plasticization resistant gas separation membranes using metal–organic nanocapsules† , 2020, Chemical science.

[7]  Deepak Tapriyal,et al.  A Literature Review of CO2, Natural Gas, and Water-Based Fluids for Enhanced Oil Recovery in Unconventional Reservoirs , 2020 .

[8]  H. Modarress,et al.  Effect of side branch on gas separation performance of triptycene based PIM membrane: A molecular simulation study , 2020 .

[9]  B. Xiao,et al.  Effect of swing on removing CO2 from offshore natural gas by adsorption , 2020, Chemical Engineering Journal.

[10]  A. Attia,et al.  Upgrading biogas to biomethane and liquid CO2: A novel cryogenic process , 2019, Fuel.

[11]  A. Naderifar,et al.  Improvement of recovery of gaseous fluids using the replacement of supersonic separator instead of Joule–Thomson valve in dehydration/NGL recovery unit with computational fluid dynamic modeling , 2019, Chemical Engineering Research and Design.

[12]  P. Kjeldsen,et al.  Treatment of landfill gas with low methane content by biocover systems. , 2019, Waste management.

[13]  S. Dai,et al.  Continuously Tunable Pore Size for Gas Separation via a Bilayer Nanoporous Graphene Membrane , 2019, ACS Applied Nano Materials.

[14]  S. Dai,et al.  Effect of pore density on gas permeation through nanoporous graphene membranes. , 2018, Nanoscale.

[15]  Q. Xue,et al.  Charge controlled switchable CO2/N2 separation for g-C10N9 membrane: Insights from molecular dynamics simulations , 2018, Journal of CO2 Utilization.

[16]  Jianguo Wang,et al.  A strain-controlled C 2 N monolayer membrane for gas separation in PEMFC application , 2018 .

[17]  Chongli Zhong,et al.  Theoretical investigation of gas separation in functionalized nanoporous graphene membranes , 2017 .

[18]  Ruifeng Lu,et al.  Graphdiyne as a High-Efficiency Membrane for Separating Oxygen from Harmful Gases: A First-Principles Study. , 2016, ACS applied materials & interfaces.

[19]  Xiaoning Yang,et al.  Interface-Induced Affinity Sieving in Nanoporous Graphenes for Liquid-Phase Mixtures , 2016 .

[20]  B. Bai,et al.  Application of nanoporous graphene membranes in natural gas processing: Molecular simulations of CH4/CO2, CH4/H2S and CH4/N2 separation , 2015 .

[21]  Dewei Rao,et al.  A promising monolayer membrane for oxygen separation from harmful gases: nitrogen-substituted polyphenylene. , 2014, Nanoscale.

[22]  Jakob Buchheim,et al.  Ultimate Permeation Across Atomically Thin Porous Graphene , 2014, Science.

[23]  Hui Xie,et al.  Separation of the hydrogen sulfide and methane mixture by the porous graphene membrane: Effect of the charges , 2014 .

[24]  Xiaofang Li,et al.  Tunable hydrogen separation in porous graphene membrane: first-principle and molecular dynamic simulation. , 2014, ACS applied materials & interfaces.

[25]  P. Poesio,et al.  Mechanisms of molecular permeation through nanoporous graphene membranes. , 2014, Langmuir : the ACS journal of surfaces and colloids.

[26]  Sheng Dai,et al.  Insights into CO2/N2 separation through nanoporous graphene from molecular dynamics. , 2013, Nanoscale.

[27]  Q. Xue,et al.  Carbon Doping of Hexagonal Boron Nitride by Using CO Molecules , 2013 .

[28]  Anna M. Brockway,et al.  Noble Gas Separation using PG-ESX (X=1,2,3) Nanoporous Two-dimensional Polymers , 2013 .

[29]  S. Dai,et al.  Windowed Carbon Nanotubes for Efficient CO2 Removal from Natural Gas , 2012, 1212.1612.

[30]  Zifeng Yan,et al.  Adsorption and Catalytic Activation of O2 Molecule on the Surface of Au-Doped Graphene under an External Electric Field , 2012 .

[31]  Zifeng Yan,et al.  Influence of chemical functionalization on the CO₂/N₂ separation performance of porous graphene membranes. , 2012, Nanoscale.

[32]  Jing Zhang,et al.  Separation of Hydrogen and Nitrogen Gases with Porous Graphene Membrane , 2011 .

[33]  L. Broadbelt,et al.  Computational screening of metal-organic frameworks for xenon/krypton separation , 2011 .

[34]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[35]  B. Delley.  From molecules to solids with the DMol3 approach , 2000 .

[36]  H. Sun,et al.  COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds , 1998 .

[37]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[38]  B. Delley.  An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .