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Title: Outlook and challenges for hydrogen storage in nanoporous materials

Journal Article · · Applied Physics. A, Materials Science and Processing

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.

Research Organization:
National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA); USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Grant/Contract Number:
FC36-09GO19006; AC36-08GO28308
OSTI ID:
1464971
Alternate ID(s):
OSTI ID: 1242676
Report Number(s):
NREL/JA-5900-66152; 151; PII: 9651
Journal Information:
Applied Physics. A, Materials Science and Processing, Journal Name: Applied Physics. A, Materials Science and Processing Vol. 122 Journal Issue: 3; ISSN 0947-8396
Publisher:
Springer Science + Business MediaCopyright Statement
Country of Publication:
Germany
Language:
English
Citation Metrics:
Cited by: 102 works
Citation information provided by
Web of Science

References (178)

Computational approaches to study adsorption in MOFs with unsaturated metal sites journal February 2014
Flexibility in metal-organic framework materials: Impact on sorption properties journal August 2005
Understanding the H 2 Sorption Trends in the M-MOF-74 Series (M = Mg, Ni, Co, Zn) journal December 2014
Isosteric heat of hydrogen adsorption on MOFs: comparison between adsorption calorimetry, sorption isosteric method, and analytical models journal September 2015
Preliminary evaluation of the performance of an adsorption-based hydrogen storage system journal November 2009
Hybrid Monte Carlo journal September 1987
Nanoporous molecular crystals journal January 2010
Sorbent material property requirements for on-board hydrogen storage for automotive fuel cell systems journal May 2015
Application of the multimolecule and multiconformational RESP methodology to biopolymers: Charge derivation for DNA, RNA, and proteins journal November 1995
Comparison of isotherm models for hydrocarbon adsorption on activated carbon journal November 1996
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
Flexible metal–organic frameworks journal January 2014
Synthesis and hydrogen adsorption properties of internally polarized 2,6-azulenedicarboxylate based metal–organic frameworks journal January 2014
Gas adsorption by nanoporous materials: Future applications and experimental challenges journal May 2013
Dynamics of molecular hydrogen adsorbed in CoNa-A zeolite journal December 1988
Volumetric hydrogen sorption capacity of monoliths prepared by mechanical densification of MOF-177 journal January 2010
Fundamentals of the theory of adsorption in micropores of carbon adsorbents: characteristics of their adsorption properties and microporous structures journal January 1989
M2(m-dobdc) (M = Mg, Mn, Fe, Co, Ni) Metal–Organic Frameworks Exhibiting Increased Charge Density and Enhanced H2 Binding at the Open Metal Sites
  • Kapelewski, Matthew T.; Geier, Stephen J.; Hudson, Matthew R.
  • Journal of the American Chemical Society, Vol. 136, Issue 34, p. 12119-12129 https://doi.org/10.1021/ja506230r
journal August 2014
DREIDING: a generic force field for molecular simulations journal December 1990
Anisotropic thermal transport in MOF-5 composites journal March 2015
Hydrogen Storage in a Microporous Metal−Organic Framework with Exposed Mn 2+ Coordination Sites journal December 2006
Organic cage compounds – from shape-persistency to function journal January 2014
Metal-organic frameworks for hydrogen storage journal April 2010
Uniform interpretation of gas/solid adsorption journal March 1995
Interplay of Linker Functionalization and Hydrogen Adsorption in the Metal–Organic Framework MIL-101 journal August 2014
Crystallography of hydrogen-containing compounds: realizing the potential of neutron powder diffraction journal January 2009
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials journal July 2010
Hydrogen storage in metal–organic frameworks journal January 2009
Recent developments in first-principles force fields for molecules in nanoporous materials journal January 2014
Stepwise and hysteretic sorption of N 2 , O 2 , CO 2 , and H 2 gases in a porous metal–organic framework [Zn2(BPnDC)2(bpy)] journal January 2010
Nature of the Bound States of Molecular Hydrogen in Carbon Nanohorns journal May 2007
Adsorption and desorption of hydrogen on metal–organic framework materials for storage applications: comparison with other nanoporous materials journal January 2009
Hydrogen adsorption in metal-organic frameworks: The role of nuclear quantum effects journal August 2014
Zeolite- like Metal−Organic Frameworks (ZMOFs) as Hydrogen Storage Platform: Lithium and Magnesium Ion-Exchange and H 2 -( rho -ZMOF) Interaction Studies journal March 2009
Beyond post-synthesis modification: evolution of metal–organic frameworks via building block replacement journal January 2014
Relationship between thermal conductivity and framework architecture in MOF-5 journal November 2014
A Round Robin characterisation of the hydrogen sorption properties of a carbon based material journal April 2009
Hydrogen Adsorption in Metal–Organic Frameworks: Cu-MOFs and Zn-MOFs Compared journal March 2006
Hydrogen adsorption in HKUST-1: a combined inelastic neutron scattering and first-principles study journal April 2009
Carbon slit pore model incorporating surface energetical heterogeneity and geometrical corrugation journal March 2013
Carbide-Derived Carbons:  A Comparative Study of Porosity Based on Small-Angle Scattering and Adsorption Isotherms journal October 2006
Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis journal April 1990
Bonded-atom fragments for describing molecular charge densities journal January 1977
Fundamentals of H 2 Binding and Reactivity on Transition Metals Underlying Hydrogenase Function and H 2 Production and Storage journal October 2007
Probing the hydrogen equilibrium and kinetics in zeolite imidazolate frameworks via molecular dynamics and quasi-elastic neutron scattering experiments journal January 2013
Two general methods for grand canonical ensemble simulation of molecules with internal flexibility journal January 2003
Self-Consistent Equations Including Exchange and Correlation Effects journal November 1965
Function-led design of new porous materials journal May 2015
Quantum-Chemical Characterization of the Properties and Reactivities of Metal–Organic Frameworks journal April 2015
Effect of flowthrough cooling heat removal on the performances of MOF-5 cryo-adsorptive hydrogen reservoir for bulk storage applications journal August 2015
Porous organic molecular materials journal January 2012
Simulation of hydrogen adsorption systems adopting the flow through cooling concept journal October 2014
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks journal September 2011
“Heterogeneity within Order” in Metal-Organic Frameworks journal January 2015
The rotational and translational dynamics of molecular hydrogen physisorbed in activated carbon: A direct probe of microporosity and hydrogen storage performance journal November 2006
High-Throughput Screening of Porous Crystalline Materials for Hydrogen Storage Capacity near Room Temperature journal March 2014
The use of application-specific performance targets and engineering considerations to guide hydrogen storage materials development journal December 2013
Analysis of uncertainties in gas uptake measurements using the gravimetric method journal April 2014
Heat of Adsorption for Hydrogen in Microporous High-Surface-Area Materials journal October 2008
Hydrogen Storage by Cryoadsorption in Ultrahigh-Porosity Metal-Organic Frameworks journal December 2010
An Accurate and Transferable Intermolecular Diatomic Hydrogen Potential for Condensed Phase Simulation journal July 2008
Interpenetration control in metal–organic frameworks for functional applications journal August 2013
Assessment of hydrogen storage by physisorption in porous materials journal January 2012
Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal–organic frameworks journal July 2010
An international multi-laboratory investigation of carbon-based hydrogen sorbent materials journal January 2016
Zeolitic imidazole frameworks: structural and energetics trends compared with their zeolite analogues journal January 2009
Calibration of Pore Volume in Adsorption Experiments and Theoretical Models journal September 1997
Hydrogen Storage Materials book January 2011
Effect of para–ortho conversion on hydrogen storage system performance journal July 2014
Nanosponges for hydrogen storage journal January 2012
Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics journal April 2010
Thermophysical properties of MOF-5 powders journal February 2014
Theoretical study of hydrogen adsorption in oxygen functionalized carbon slit pores journal May 2012
In silico designed microporous carbons journal July 2015
Hydrogen Storage in Metal-Organic Frameworks: A Review journal May 2014
Large-scale screening of hypothetical metal–organic frameworks journal November 2011
Methane storage in flexible metal–organic frameworks with intrinsic thermal management journal October 2015
Hysteretic Adsorption and Desorption of Hydrogen by Nanoporous Metal-Organic Frameworks journal November 2004
Adsorption of Gases in Metal Organic Materials:  Comparison of Simulations and Experiments journal July 2005
Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials journal July 2012
Analysis of the uncertainties in gas uptake measurements using the Sieverts method journal January 2014
Growth of Highly Oriented Deuterium Crystals in Silicon Nanochannels journal February 2013
Modeling of adsorption storage of hydrogen on activated carbons journal August 2001
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
Characterisation of porous hydrogen storage materials: carbons, zeolites, MOFs and PIMs journal January 2011
Intriguing differences in hydrogen adsorption in CPO-27 materials induced by metal substitution journal January 2015
Note on an Approximation Treatment for Many-Electron Systems journal October 1934
Highly Effective Hydrogen Isotope Separation in Nanoporous Metal–Organic Frameworks with Open Metal Sites: Direct Measurement and Theoretical Analysis journal December 2013
Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes journal September 1998
Path integral simulations of mixed para ‐D 2 and ortho ‐D 2 clusters: The orientational effects journal May 1994
Hydrogen physisorption in high SSA microporous materials – A comparison between AX-21_33 and MOF-177 at cryogenic conditions journal January 2011
Increasing the Density of Adsorbed Hydrogen with Coordinatively Unsaturated Metal Centers in Metal−Organic Frameworks journal May 2008
A Permanent Mesoporous Organic Cage with an Exceptionally High Surface Area journal January 2014
Computational characterization and prediction of metal–organic framework properties journal January 2016
In silico screening of carbon-capture materials journal May 2012
Adsorption hydrogen storage at cryogenic temperature – Material properties and hydrogen ortho-para conversion matters journal June 2015
KOH activation of carbon-based materials for energy storage journal January 2012
Hydrogen Storage in Metal–Organic Frameworks journal September 2011
Direct Evidence for Solid-like Hydrogen in a Nanoporous Carbon Hydrogen Storage Material at Supercritical Temperatures journal July 2015
SAXS investigation of model carbon pore structure and its change with gasification journal January 1991
Accurate Treatment of Electrostatics during Molecular Adsorption in Nanoporous Crystals without Assigning Point Charges to Framework Atoms journal February 2011
Quantum Effects on Liquid Dynamics as Evidenced by the Presence of Well-Defined Collective Excitations in Liquid para -Hydrogen journal June 2000
Structural Study of D 2 within the Trimodal Pore System of a Metal Organic Framework journal April 2011
Hydrogen Physisorption in Metal-Organic Porous Crystals journal March 2005
Polymatic: a generalized simulated polymerization algorithm for amorphous polymers journal January 2013
Ultrahigh Porosity in Metal-Organic Frameworks journal July 2010
Optimum Conditions for Adsorptive Storage journal February 2006
Improved Hydrogen Storage and Thermal Conductivity in High-Density MOF-5 Composites journal September 2012
Boltzmann bias grand canonical Monte Carlo journal April 2008
Hypothetical 3D-periodic covalent organic frameworks: exploring the possibilities by a first principles derived force field journal January 2013
Simultaneous Measurement of Self- and Transport Diffusivities in Zeolites journal May 1999
Determination of absolute adsorption in highly ordered porous media journal June 2009
Gas adsorption process in activated carbon over a wide temperature range above the critical point. Part 1: modified Dubinin-Astakhov model journal February 2009
Hydrogen storage in nanoporous materials book July 2014
A new determination method of absolute adsorption isotherm of supercritical gases under high pressure with a special relevance to density-functional theory study journal March 2001
Porous covalent–organic materials: synthesis, clean energy application and design journal January 2013
Molecular Organic Crystals: From Barely Porous to Really Porous journal June 2012
Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc) journal January 2012
Hydrogen Storage in Microporous Metal-Organic Frameworks journal May 2003
Permanent Porous Materials from Discrete Organic Molecules-Towards Ultra-High Surface Areas journal July 2012
Modeling Amorphous Porous Materials and Confined Fluids journal August 2009
A molecular H 2 potential for heterogeneous simulations including polarization and many-body van der Waals interactions journal May 2012
Computational studies of molecular hydrogen binding affinities: The role of dispersion forces, electrostatics, and orbital interactions journal January 2006
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
Understanding Hydrogen Sorption in a Metal–Organic Framework with Open-Metal Sites and Amide Functional Groups journal April 2013
Partial Charges in Periodic Systems: Improving Electrostatic Potential (ESP) Fitting via Total Dipole Fluctuations and Multiframe Approaches journal July 2015
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
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I journal October 1955
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
  • FitzGerald, Stephen A.; Pierce, Christopher J.; Rowsell, Jesse L. C.
  • Journal of the American Chemical Society, Vol. 135, Issue 25 https://doi.org/10.1021/ja402103u
journal June 2013
Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions journal December 1993
Post-Synthetic Modifications of Framework Metal Ions in Isostructural Metal–Organic Frameworks: Core–Shell Heterostructures via Selective Transmetalations journal July 2012
Structure of D 2 in zeolite journal November 1994
Treatment of hydrogen background in bulk and nanocrystalline neutron total scattering experiments journal May 2011
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
Dihydrogen in cation-substituted zeolites X—an inelastic neutron scattering study journal January 2007
High Capacity Hydrogen Adsorption in Cu(II) Tetracarboxylate Framework Materials: The Role of Pore Size, Ligand Functionalization, and Exposed Metal Sites journal February 2009
MOF-5 composites exhibiting improved thermal conductivity journal April 2012
Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks journal September 2011
The surface chemistry of metal–organic frameworks journal January 2015
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
Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional journal August 2009
Carbide-Derived Carbons - From Porous Networks to Nanotubes and Graphene journal February 2011
Hydrogen Adsorption in Carbon Nanostructures: Comparison of Nanotubes, Fibers, and Coals journal October 2003
Potential Theory of Multicomponent Adsorption journal May 1998
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
Hydrogen and Methane Adsorption in Metal−Organic Frameworks:  A High-Pressure Volumetric Study journal November 2007
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
2D-NLDFT adsorption models for carbon slit-shaped pores with surface energetical heterogeneity and geometrical corrugation journal April 2013
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
Structuring of metal–organic frameworks at the mesoscopic/macroscopic scale journal January 2014
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
On the Enhancement of Molecular Hydrogen Interactions in Nanoporous Solids for Improved Hydrogen Storage journal June 2011
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
Solution of inverse thermal problem for assessment of thermal parameters of engineered H 2 storage materials journal April 2014
New Method for Atomistic Modeling of the Microstructure of Activated Carbons Using Hybrid Reverse Monte Carlo Simulation journal August 2008
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
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
Soft porous crystals journal November 2009
Performance comparison of adsorption isotherm models for supercritical hydrogen sorption on MOFs journal February 2014