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Title: Outlook and challenges for hydrogen storage in nanoporous materials

Abstract

Considerable progress has been made recently in the use of nanoporous materials for hydrogen storage. In our article, the current status of the field and future challenges are discussed, ranging from important open fundamental questions, such as the density and volume of the adsorbed phase and its relationship to overall storage capacity, to the development of new functional materials and complete storage system design. With regard to fundamentals, the use of neutron scattering to study adsorbed H2, suitable adsorption isotherm equations, and the accurate computational modelling and simulation of H2 adsorption are discussed. We cover new materials and they include flexible metal–organic frameworks, core–shell materials, and porous organic cage compounds. The article concludes with a discussion of the experimental investigation of real adsorptive hydrogen storage tanks, the improvement in the thermal conductivity of storage beds, and new storage system concepts and designs.

Authors:
; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1464971
Alternate Identifier(s):
OSTI ID: 1242676
Report Number(s):
NREL/JA-5900-66152
Journal ID: ISSN 0947-8396; 151; PII: 9651
Grant/Contract Number:  
FC36-09GO19006; AC36-08GO28308
Resource Type:
Published Article
Journal Name:
Applied Physics. A, Materials Science and Processing
Additional Journal Information:
Journal Name: Applied Physics. A, Materials Science and Processing Journal Volume: 122 Journal Issue: 3; Journal ID: ISSN 0947-8396
Publisher:
Springer Science + Business Media
Country of Publication:
Germany
Language:
English
Subject:
08 HYDROGEN; 36 MATERIALS SCIENCE; nanoporous materials; hydrogen storage; flexible metal-organic frameworks; core-shell materials; porous organic cage compounds

Citation Formats

Broom, D. P., Webb, C. J., Hurst, K. E., Parilla, P. A., Gennett, T., Brown, C. M., Zacharia, R., Tylianakis, E., Klontzas, E., Froudakis, G. E., Steriotis, Th. A., Trikalitis, P. N., Anton, D. L., Hardy, B., Tamburello, D., Corgnale, C., van Hassel, B. A., Cossement, D., Chahine, R., and Hirscher, M. Outlook and challenges for hydrogen storage in nanoporous materials. Germany: N. p., 2016. Web. doi:10.1007/s00339-016-9651-4.
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Broom, D. P., Webb, C. J., Hurst, K. E., Parilla, P. A., Gennett, T., Brown, C. M., Zacharia, R., Tylianakis, E., Klontzas, E., Froudakis, G. E., Steriotis, Th. A., Trikalitis, P. N., Anton, D. L., Hardy, B., Tamburello, D., Corgnale, C., van Hassel, B. A., Cossement, D., Chahine, R., & Hirscher, M. Outlook and challenges for hydrogen storage in nanoporous materials. Germany. https://doi.org/10.1007/s00339-016-9651-4
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Broom, D. P., Webb, C. J., Hurst, K. E., Parilla, P. A., Gennett, T., Brown, C. M., Zacharia, R., Tylianakis, E., Klontzas, E., Froudakis, G. E., Steriotis, Th. A., Trikalitis, P. N., Anton, D. L., Hardy, B., Tamburello, D., Corgnale, C., van Hassel, B. A., Cossement, D., Chahine, R., and Hirscher, M. Tue . "Outlook and challenges for hydrogen storage in nanoporous materials". Germany. https://doi.org/10.1007/s00339-016-9651-4.
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@article{osti_1464971,
title = {Outlook and challenges for hydrogen storage in nanoporous materials},
author = {Broom, D. P. and Webb, C. J. and Hurst, K. E. and Parilla, P. A. and Gennett, T. and Brown, C. M. and Zacharia, R. and Tylianakis, E. and Klontzas, E. and Froudakis, G. E. and Steriotis, Th. A. and Trikalitis, P. N. and Anton, D. L. and Hardy, B. and Tamburello, D. and Corgnale, C. and van Hassel, B. A. and Cossement, D. and Chahine, R. and Hirscher, M.},
abstractNote = {Considerable progress has been made recently in the use of nanoporous materials for hydrogen storage. In our article, the current status of the field and future challenges are discussed, ranging from important open fundamental questions, such as the density and volume of the adsorbed phase and its relationship to overall storage capacity, to the development of new functional materials and complete storage system design. With regard to fundamentals, the use of neutron scattering to study adsorbed H2, suitable adsorption isotherm equations, and the accurate computational modelling and simulation of H2 adsorption are discussed. We cover new materials and they include flexible metal–organic frameworks, core–shell materials, and porous organic cage compounds. The article concludes with a discussion of the experimental investigation of real adsorptive hydrogen storage tanks, the improvement in the thermal conductivity of storage beds, and new storage system concepts and designs.},
doi = {10.1007/s00339-016-9651-4},
journal = {Applied Physics. A, Materials Science and Processing},
number = 3,
volume = 122,
place = {Germany},
year = {Tue Feb 16 00:00:00 EST 2016},
month = {Tue Feb 16 00:00:00 EST 2016}
}
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A molecular H 2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions
journal, May 2012

  • McLaughlin, Keith; Cioce, Christian R.; Belof, Jonathan L.
  • The Journal of Chemical Physics, Vol. 136, Issue 19
  • DOI: 10.1063/1.4717705

Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions
journal, January 2006

  • Lochan, Rohini C.; Head-Gordon, Martin
  • Physical Chemistry Chemical Physics, Vol. 8, Issue 12
  • DOI: 10.1039/b515409j

Net Adsorption: A Thermodynamic Framework for Supercritical Gas Adsorption and Storage in Porous Solids
journal, November 2010

Simulation and modelling of MOFs for hydrogen storage
journal, January 2015

Surface Area and Microporosity of Carbon Aerogels from Gas Adsorption and Small- and Wide-Angle X-ray Scattering Measurements
journal, May 2006

  • Fairén-Jiménez, David; Carrasco-Marín, Francisco; Djurado, David
  • The Journal of Physical Chemistry B, Vol. 110, Issue 17
  • DOI: 10.1021/jp055992f

Understanding Hydrogen Sorption in a Metal–Organic Framework with Open-Metal Sites and Amide Functional Groups
journal, April 2013

  • Pham, Tony; Forrest, Katherine A.; Nugent, Patrick
  • The Journal of Physical Chemistry C, Vol. 117, Issue 18
  • DOI: 10.1021/jp402304a

Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches
journal, July 2015

  • Gabrieli, Andrea; Sant, Marco; Demontis, Pierfranco
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 8
  • DOI: 10.1021/acs.jctc.5b00503

Hydrogen storage in ion-exchanged zeolites
journal, December 2005

Targeted synthesis of core–shell porous aromatic frameworks for selective detection of nitro aromatic explosives via fluorescence two-dimensional response
journal, January 2015

  • Ma, Heping; Li, Bin; Zhang, Liming
  • Journal of Materials Chemistry A, Vol. 3, Issue 38
  • DOI: 10.1039/C5TA05447H

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

  • Mulliken, R. S.
  • The Journal of Chemical Physics, Vol. 23, Issue 10
  • DOI: 10.1063/1.1740588

Reliably measuring hydrogen uptake in storage materials
book, January 2008

Highly Selective Quantum Sieving of D 2 from H 2 by a Metal–Organic Framework As Determined by Gas Manometry and Infrared Spectroscopy
journal, June 2013

  • FitzGerald, Stephen A.; Pierce, Christopher J.; Rowsell, Jesse L. C.
  • Journal of the American Chemical Society, Vol. 135, Issue 25
  • DOI: 10.1021/ja402103u

Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions
journal, December 1993

  • Snurr, Randall Q.; Bell, Alexis T.; Theodorou, Doros N.
  • The Journal of Physical Chemistry, Vol. 97, Issue 51
  • DOI: 10.1021/j100153a051

Structure of D 2 in zeolite
journal, November 1994

Treatment of hydrogen background in bulk and nanocrystalline neutron total scattering experiments
journal, May 2011

  • Page, Katharine; White, Claire E.; Estell, Eben G.
  • Journal of Applied Crystallography, Vol. 44, Issue 3
  • DOI: 10.1107/S0021889811001609

Modeling of adsorbent based hydrogen storage systems
journal, April 2012

RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials
journal, February 2015

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
journal, January 1996

  • Jorgensen, William L.; Maxwell, David S.; Tirado-Rives, Julian
  • Journal of the American Chemical Society, Vol. 118, Issue 45
  • DOI: 10.1021/ja9621760

Dihydrogen in cation-substituted zeolites X—an inelastic neutron scattering study
journal, January 2007

  • Ramirez-Cuesta, A. J.; Mitchell, P. C. H.; Ross, D. K.
  • J. Mater. Chem., Vol. 17, Issue 24
  • DOI: 10.1039/B701167A

High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites
journal, February 2009

  • Lin, Xiang; Telepeni, Irvin; Blake, Alexander J.
  • Journal of the American Chemical Society, Vol. 131, Issue 6
  • DOI: 10.1021/ja806624j

MOF-5 composites exhibiting improved thermal conductivity
journal, April 2012

Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks
journal, September 2011

  • Cohen, Seth M.
  • Chemical Reviews, Vol. 112, Issue 2, p. 970-1000
  • DOI: 10.1021/cr200179u

The surface chemistry of metal–organic frameworks
journal, January 2015

  • McGuire, Christina V.; Forgan, Ross S.
  • Chemical Communications, Vol. 51, Issue 25
  • DOI: 10.1039/C4CC04458D

Sieverts apparatus and methodology for accurate determination of hydrogen uptake by light-atom hosts
journal, October 2007

Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs
journal, August 2013

  • Goldsmith, Jacob; Wong-Foy, Antek G.; Cafarella, Michael J.
  • Chemistry of Materials, Vol. 25, Issue 16
  • DOI: 10.1021/cm401978e

Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
journal, August 2009

  • Campañá, Carlos; Mussard, Bastien; Woo, Tom K.
  • Journal of Chemical Theory and Computation, Vol. 5, Issue 10
  • DOI: 10.1021/ct9003405

Carbide-Derived Carbons - From Porous Networks to Nanotubes and Graphene
journal, February 2011

  • Presser, Volker; Heon, Min; Gogotsi, Yury
  • Advanced Functional Materials, Vol. 21, Issue 5
  • DOI: 10.1002/adfm.201002094

Hydrogen Adsorption in Carbon Nanostructures: Comparison of Nanotubes, Fibers, and Coals
journal, October 2003

  • Schimmel, H. Gijs; Kearley, Gordon J.; Nijkamp, Marije G.
  • Chemistry - A European Journal, Vol. 9, Issue 19
  • DOI: 10.1002/chem.200304845

Potential Theory of Multicomponent Adsorption
journal, May 1998

  • Shapiro, Alexander A.; Stenby, Erling H.
  • Journal of Colloid and Interface Science, Vol. 201, Issue 2
  • DOI: 10.1006/jcis.1998.5424

Thermal management and desorption modeling of a cryo-adsorbent hydrogen storage system
journal, April 2013

Quantum rotation of hydrogen in single-wall carbon nanotubes
journal, October 2000

Highly Porous Ionic rht Metal−Organic Framework for H 2 and CO 2 Storage and Separation: A Molecular Simulation Study
journal, July 2010

  • Babarao, R.; Eddaoudi, M.; Jiang, J. W.
  • Langmuir, Vol. 26, Issue 13
  • DOI: 10.1021/la100509g

Hydrogen and Methane Adsorption in Metal−Organic Frameworks:  A High-Pressure Volumetric Study
journal, November 2007

  • Zhou, Wei; Wu, Hui; Hartman, Michael R.
  • The Journal of Physical Chemistry C, Vol. 111, Issue 44
  • DOI: 10.1021/jp074889i

Quenched solid density functional theory method for characterization of mesoporous carbons by nitrogen adsorption
journal, April 2012

Enhancement of hydrogen sorption in magnesium hydride using expanded natural graphite
journal, October 2009

Physical adsorption of gases: the case for absolute adsorption as the basis for thermodynamic analysis
journal, March 2014

Potential theory for prediction of high-pressure gas mixture adsorption on activated carbon and MOFs
journal, October 2014

Thermal conductivity of a metal-organic framework (MOF-5): Part II. Measurement
journal, February 2007

Adsorption of Nitrogen, Oxygen and Argon on Rutile at Low Temperatures; Applicability of the Concept of Surface Heterogeneity
journal, January 1952

  • Honig, J. M.; Reyerson, L. H.
  • The Journal of Physical Chemistry, Vol. 56, Issue 1
  • DOI: 10.1021/j150493a027

Structuring of metal–organic frameworks at the mesoscopic/macroscopic scale
journal, January 2014

  • Furukawa, Shuhei; Reboul, Julien; Diring, Stéphane
  • Chem. Soc. Rev., Vol. 43, Issue 16
  • DOI: 10.1039/C4CS00106K

Virtual porous carbons: what they are and what they can be used for
journal, June 2006

Nanoporous organic polymer networks
journal, April 2012

Broadly Hysteretic H 2 Adsorption in the Microporous Metal−Organic Framework Co(1,4-benzenedipyrazolate)
journal, June 2008

  • Choi, Hye Jin; Dincă, Mircea; Long, Jeffrey R.
  • Journal of the American Chemical Society, Vol. 130, Issue 25
  • DOI: 10.1021/ja8024092

On the Enhancement of Molecular Hydrogen Interactions in Nanoporous Solids for Improved Hydrogen Storage
journal, June 2011

  • Klontzas, Emmanouel; Tylianakis, Emmanuel; Froudakis, George E.
  • The Journal of Physical Chemistry Letters, Vol. 2, Issue 14
  • DOI: 10.1021/jz2005368

Many-body interactions among adsorbed atoms and molecules within carbon nanotubes and in free space
journal, December 2000

Fast and Accurate Electrostatics in Metal Organic Frameworks with a Robust Charge Equilibration Parameterization for High-Throughput Virtual Screening of Gas Adsorption
journal, August 2013

  • Kadantsev, Eugene S.; Boyd, Peter G.; Daff, Thomas D.
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 18
  • DOI: 10.1021/jz401479k

Solution of inverse thermal problem for assessment of thermal parameters of engineered H 2 storage materials
journal, April 2014

  • Fedchenia, Igor I.; van Hassel, Bart A.; Brown, Ron
  • Inverse Problems in Science and Engineering, Vol. 23, Issue 3
  • DOI: 10.1080/17415977.2014.922073

New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation
journal, August 2008

  • Nguyen, Thanh X.; Cohaut, Nathalie; Bae, Jun-Seok
  • Langmuir, Vol. 24, Issue 15
  • DOI: 10.1021/la800351d

Storage of hydrogen in nanostructured carbon materials
journal, May 2009

Ni foam-immobilized MIL-101(Cr) nanocrystals toward system integration for hydrogen storage
journal, October 2015

MFU-4 - A Metal-Organic Framework for Highly Effective H 2 /D 2 Separation
journal, November 2012

  • Teufel, Julia; Oh, Hyunchul; Hirscher, Michael
  • Advanced Materials, Vol. 25, Issue 4
  • DOI: 10.1002/adma.201203383

Simulation of hydrogen storage tank packed with metal-organic framework
journal, September 2013

Molecular simulation of hydrogen adsorption in single-walled carbon nanotubes and idealized carbon slit pores
journal, January 1999

  • Wang, Qinyu; Johnson, J. Karl
  • The Journal of Chemical Physics, Vol. 110, Issue 1
  • DOI: 10.1063/1.478114

Soft porous crystals
journal, November 2009

  • Horike, Satoshi; Shimomura, Satoru; Kitagawa, Susumu
  • Nature Chemistry, Vol. 1, Issue 9, p. 695-704
  • DOI: 10.1038/nchem.444

Performance comparison of adsorption isotherm models for supercritical hydrogen sorption on MOFs
journal, February 2014

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