Optimizing nanoporous materials for gas storage.

In this work, we address the question of which thermodynamic factors determine the deliverable capacity of methane in nanoporous materials. The deliverable capacity is one of the key factors that determines the performance of a material for methane storage in automotive fuel tanks. To obtain insights into how the molecular characteristics of a material are related to the deliverable capacity, we developed several statistical thermodynamic models. The predictions of these models are compared with the classical thermodynamics approach of Bhatia and Myers [Bhatia and Myers, Langmuir, 2005, 22, 1688] and with the results of molecular simulations in which we screen the International Zeolite Association (IZA) structure database and a hypothetical zeolite database of over 100,000 structures. Both the simulations and our models do not support the rule of thumb that, for methane storage, one should aim for an optimal heat of adsorption of 18.8 kJ mol(-1). Instead, our models show that one can identify an optimal heat of adsorption, but that this optimal heat of adsorption depends on the structure of the material and can range from 8 to 23 kJ mol(-1). The different models we have developed are aimed to determine how this optimal heat of adsorption is related to the molecular structure of the material.

[1]  C. Ratcliffe,et al.  Application of xenon-129 NMR to the study of microporous solids , 1990 .

[2]  James J Winebrake,et al.  Greater focus needed on methane leakage from natural gas infrastructure , 2012, Proceedings of the National Academy of Sciences.

[3]  R. Jackson,et al.  Methane contamination of drinking water accompanying gas-well drilling and hydraulic fracturing , 2011, Proceedings of the National Academy of Sciences.

[4]  Rachel B. Getman,et al.  Metal Alkoxide Functionalization in Metal—Organic Frameworks for Enhanced Ambient-Temperature Hydrogen Storage , 2011 .

[5]  Gérard Férey,et al.  Heat of adsorption for hydrogen in microporous high-surface-area materials. , 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

[6]  S. Bhatia,et al.  Optimum conditions for adsorptive storage. , 2006, Langmuir : the ACS journal of surfaces and colloids.

[7]  Randall Q. Snurr,et al.  Gram-scale, high-yield synthesis of a robust metal–organic framework for storing methane and other gases , 2013 .

[8]  Alírio E. Rodrigues,et al.  Charge dynamics of a methane adsorption storage system: Intraparticle diffusional effects , 1997 .

[9]  Oliver Rübel,et al.  High-Throughput Characterization of Porous Materials Using Graphics Processing Units. , 2012, Journal of chemical theory and computation.

[10]  A. Hill,et al.  Methane storage in metal organic frameworks , 2012 .

[11]  Lev Sarkisov,et al.  Design of new materials for methane storage. , 2004, Langmuir : the ACS journal of surfaces and colloids.

[12]  Maciej Haranczyk,et al.  Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials , 2012, J. Chem. Inf. Model..

[13]  Berend Smit,et al.  Understanding Molecular Simulation , 2001 .

[14]  P. A. Cheeseman,et al.  Computational Discovery of New Zeolite-Like Materials , 2009 .

[15]  A. Cuéllar,et al.  Cow power: the energy and emissions benefits of converting manure to biogas , 2008 .

[16]  A. Maiti,et al.  New materials for methane capture from dilute and medium-concentration sources , 2013, Nature Communications.

[17]  Rachel B. Getman,et al.  Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks. , 2012, Chemical reviews.

[18]  Randall Q. Snurr,et al.  Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal-organic frameworks , 2010 .

[19]  A. Myers.  Characterization of nanopores by standard enthalpy and entropy of adsorption of probe molecules , 2004 .

[20]  Alan L. Myers,et al.  Storage of natural gas by adsorption on activated carbon , 1992 .

[21]  Michael W. Deem,et al.  Computational prediction of chemically synthesizable organic structure directing agents for zeolites , 2013 .

[22]  Michael W Deem,et al.  A database of new zeolite-like materials. , 2011, Physical chemistry chemical physics : PCCP.

[23]  J. Ilja Siepmann,et al.  Transferable Potentials for Phase Equilibria. 1. United-Atom Description of n-Alkanes , 1998 .

[24]  Barbara Bonelli,et al.  Enthalpy–entropy correlation for hydrogen adsorption on zeolites , 2008 .

[25]  Maciej Haranczyk,et al.  Algorithms and tools for high-throughput geometry-based analysis of crystalline porous materials , 2012 .

[26]  Jeffrey R. Long,et al.  Evaluating metal–organic frameworks for natural gas storage , 2014 .

[27]  C. Wilmer,et al.  Large-scale screening of hypothetical metal-organic frameworks. , 2012, Nature chemistry.

[28]  David Book,et al.  Characterisation of porous hydrogen storage materials: carbons, zeolites, MOFs and PIMs. , 2011, Faraday discussions.

[29]  Berend Smit,et al.  Understanding molecular simulation: from algorithms to applications , 1996 .

[30]  D. Zavala-Araiza,et al.  Regional air quality impacts of increased natural gas production and use in Texas. , 2013, Environmental science & technology.

[31]  Omar M Yaghi,et al.  Storage of hydrogen, methane, and carbon dioxide in highly porous covalent organic frameworks for clean energy applications. , 2009, Journal of the American Chemical Society.

[32]  David Donofrio,et al.  Accelerating analysis of void space in porous materials on multicore and GPU platforms , 2012, Int. J. High Perform. Comput. Appl..

[33]  Li-Chiang Lin,et al.  Similarity-driven discovery of zeolite materials for adsorption-based separations. , 2012, Chemphyschem : a European journal of chemical physics and physical chemistry.

[34]  Y. Makogon.  Natural gas hydrates – A promising source of energy , 2010 .

[35]  R. Naidu,et al.  Landfills as a biorefinery to produce biomass and capture biogas. , 2013, Bioresource technology.

[36]  B. Cox,et al.  Mechanics of atoms and fullerenes in single-walled carbon nanotubes. II. Oscillatory behaviour , 2007, Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences.

[37]  Mircea Dincă,et al.  Hydrogen storage in metal-organic frameworks. , 2009, Chemical Society reviews.

[38]  Richard L. Martin,et al.  Large-scale computational screening of zeolites for ethane/ethene separation. , 2012, Langmuir : the ACS journal of surfaces and colloids.

[39]  M. Rao,et al.  Isosteric Heat of Adsorption:  Theory and Experiment. , 1999, The journal of physical chemistry. B.

[40]  E Beerdsen,et al.  Force field parametrization through fitting on inflection points in isotherms. , 2004, Physical review letters.

[41]  B. Smit,et al.  Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. , 2004, Journal of the American Chemical Society.

[42]  J. Hupp,et al.  Methane storage in metal-organic frameworks: current records, surprise findings, and challenges. , 2013, Journal of the American Chemical Society.

[43]  Michael O'Keeffe,et al.  Systematic Design of Pore Size and Functionality in Isoreticular MOFs and Their Application in Methane Storage , 2002, Science.

[44]  Hong-Cai Zhou,et al.  Methane storage in advanced porous materials. , 2012, Chemical Society reviews.

[45]  Sridhar Komarneni,et al.  Porous Adsorbents for Vehicular Natural Gas Storage: A Review , 1998 .