Methane-selective nanoporous graphene membranes for gas purification.

The capability of functionalized graphene nanopores to efficiently separate methane from air is analyzed using density functional theory. We study the interaction between selected gas molecules and two finite model pores. Saddle point energies of the activated complexes are used to estimate transmission probabilities and selectivities as a function of temperature. We account for geometry distortions caused by the transient gas molecules and discuss the applicability and limitations of descriptions based on "molecular size" for the judgement of quasi-two-dimensional membranes.

[1]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

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

[3]  A. Hauser,et al.  Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation , 2012 .

[4]  Enrico Drioli,et al.  Membrane Gas Separation: A Review/State of the Art , 2009 .

[5]  W. Reckien,et al.  System-dependent dispersion coefficients for the DFT-D3 treatment of adsorption processes on ionic surfaces. , 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.

[6]  Robin Taylor,et al.  Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii , 1996 .

[7]  A. M. van der Zande,et al.  Impermeable atomic membranes from graphene sheets. , 2008, Nano letters.

[8]  K. Vogiatzis,et al.  Ab initio study of the interactions between CO(2) and N-containing organic heterocycles. , 2009, Chemphyschem : a European journal of chemical physics and physical chemistry.

[9]  Andre K. Geim,et al.  Electric Field Effect in Atomically Thin Carbon Films , 2004, Science.

[10]  Narayana R Aluru,et al.  Water Transport through Ultrathin Graphene , 2010 .

[11]  Joshua Schrier.  Carbon dioxide separation with a two-dimensional polymer membrane. , 2012, ACS applied materials & interfaces.

[12]  R. T. Yang,et al.  Adsorber dynamics and optimal design of layered beds for multicomponent gas adsorption , 1998 .

[13]  Joshua Schrier,et al.  Helium Separation Using Porous Graphene Membranes , 2010 .

[14]  Hiroshi Shimazaki,et al.  Gas permeation properties of asymmetric carbon hollow fiber membranes prepared from asymmetric polyimide hollow fiber , 1999 .

[15]  A. Reina,et al.  Graphene as a sub-nanometer trans-electrode membrane , 2010, Nature.

[16]  E. Dlugokencky,et al.  Non-CO2 greenhouse gases and climate change , 2011, Nature.

[17]  M I Katsnelson,et al.  Melting of graphene: from two to one dimension , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

[18]  Jinming Cai,et al.  Porous graphenes: two-dimensional polymer synthesis with atomic precision. , 2009, Chemical communications.

[19]  Boyang Wang,et al.  Selective ion passage through functionalized graphene nanopores. , 2008, Journal of the American Chemical Society.

[20]  S. Dai,et al.  Porous graphene as the ultimate membrane for gas separation. , 2009, Nano letters.

[21]  C. Grande,et al.  Layered Pressure Swing Adsorption for Methane Recovery from CH4/CO2/N2 Streams , 2005 .

[22]  A. Bondi.  van der Waals Volumes and Radii , 1964 .

[23]  Karl D. Amo,et al.  Membrane separation of nitrogen from natural gas: A case study from membrane synthesis to commercial deployment , 2010 .

[24]  Joshua Schrier,et al.  Thermally-driven isotope separation across nanoporous graphene , 2012 .

[25]  Markus Antonietti,et al.  From microporous regular frameworks to mesoporous materials with ultrahigh surface area: dynamic reorganization of porous polymer networks. , 2008, Journal of the American Chemical Society.

[26]  Peter Schwerdtfeger,et al.  Nanoporous Graphene Membranes for Efficient 3He/4He Separation , 2012 .

[27]  F. M. Peeters,et al.  Graphene: A perfect nanoballoon , 2008, 0810.4056.

[28]  Marija Drndic,et al.  Electron beam nanosculpting of suspended graphene sheets , 2008 .