skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: An assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage

Journal Article · · Energy & Environmental Science
DOI:https://doi.org/10.1039/C8EE01085D· OSTI ID:1464284
ORCiD logo [1];  [2];  [3]; ORCiD logo [4];  [5];  [6];  [7]; ORCiD logo [8];  [6]; ORCiD logo [9];  [10];  [5]; ORCiD logo [11]; ORCiD logo [8];  [12]; ORCiD logo [5];  [13]; ORCiD logo [4]; ORCiD logo [1]; ORCiD logo [14] more »; ORCiD logo [12]; ORCiD logo [13] « less
  1. Energy & Transport Technology Center, Sandia National Laboratories, Livermore, USA
  2. Fuel Cell Technologies Office, U.S. Department of Energy Office of Energy Efficiency and Renewable Energy, Washington, USA, Oak Ridge Institute for Science and Education
  3. Department of Chemistry, Colorado School of Mines, Golden, USA, National Renewable Energy Laboratory
  4. Mechanical Engineering Department, University of Michigan, Ann Arbor, USA
  5. Pacific Northwest National Laboratory, Richland, USA
  6. Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, USA
  7. Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Korea
  8. Department of Chemistry, University of California, Berkeley, USA, Materials Sciences Division
  9. Department of Chemistry, University of California, Berkeley, USA, Chemical Sciences Division
  10. Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, USA, Molecular Foundry
  11. Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, USA
  12. Department of Chemistry, University of California, Berkeley, USA
  13. Lawrence Livermore National Laboratory, Livermore, USA
  14. Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, USA

Here, nanoporous adsorbents are a diverse category of solid-state materials that hold considerable promise for vehicular hydrogen storage. Although impressive storage capacities have been demonstrated for several materials, particularly at cryogenic temperatures, materials meeting all of the targets established by the U.S. Department of Energy have yet to be identified. In this Perspective, we provide an overview of the major known and proposed strategies for hydrogen adsorbents, with the aim of guiding ongoing research as well as future new storage concepts. The discussion of each strategy includes current relevant literature, strengths and weaknesses, and outstanding challenges that preclude implementation. We consider in particular metal–organic frameworks (MOFs), including surface area/volume tailoring, open metal sites, and the binding of multiple H2 molecules to a single metal site. Two related classes of porous framework materials, covalent organic frameworks (COFs) and porous aromatic frameworks (PAFs), are also discussed, as are graphene and graphene oxide and doped porous carbons. We additionally introduce criteria for evaluating the merits of a particular materials design strategy. Computation has become an important tool in the discovery of new storage materials, and a brief introduction to the benefits and limitations of computational predictions of H2 physisorption is therefore presented. Finally, considerations for the synthesis and characterization of hydrogen storage adsorbents are discussed.

Research Organization:
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Hydrogen Fuel Cell Technologies Office (HFTO)
Grant/Contract Number:
AC05-76RL01830; AC04-94AL85000; AC36-08-GO28308; AC02-05CH11231; AC52-07NA27344; EE0007046; EE0008093; AC02-06CH11357; AC3608GO28308
OSTI ID:
1464284
Alternate ID(s):
OSTI ID: 1467459; OSTI ID: 1487123; OSTI ID: 1489439; OSTI ID: 1491362; OSTI ID: 1491718; OSTI ID: 1507292
Report Number(s):
SAND-2018-4538J; LLNL-JRNL-755042; PNNL-SA-132915; NREL/JA-5900-73671; EESNBY
Journal Information:
Energy & Environmental Science, Journal Name: Energy & Environmental Science Vol. 11 Journal Issue: 10; ISSN 1754-5692
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English
Citation Metrics:
Cited by: 128 works
Citation information provided by
Web of Science

References (222)

Recent advances and remaining challenges of nanostructured materials for hydrogen storage applications journal July 2017
Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories journal September 2010
Ab Initio Study of Molecular Hydrogen Adsorption in Covalent Organic Framework-1 journal April 2009
Catalyzed Hydrogen Spillover for Hydrogen Storage journal April 2009
Grand canonical ensemble Monte Carlo for a Lennard-Jones fluid journal January 1975
Molecular hydrogen complexes of the transition metals. 2. Preparation, structure, and reactivity of W(CO)3(PCy3)2 and W(CO)3(P-iso-Pr3)2, .eta.2-H2 complex precursors exhibiting metal.cntdot..cntdot..cntdot.hydrogen-carbon interaction journal April 1986
Highly Stable Porous Polymer Networks with Exceptionally High Gas-Uptake Capacities journal July 2011
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
A Homochiral Porous Metal−Organic Framework for Highly Enantioselective Heterogeneous Asymmetric Catalysis journal June 2005
Techno-economic Analysis of Metal–Organic Frameworks for Hydrogen and Natural Gas Storage journal January 2017
Synthesis of copolymerized porous organic frameworks with high gas storage capabilities at both high and low pressures journal January 2014
H2 interaction with divalent cations in isostructural MOFs: a key study for variable temperature infrared spectroscopy journal January 2013
Reusable Oxidation Catalysis Using Metal-Monocatecholato Species in a Robust Metal–Organic Framework journal March 2014
Designed Synthesis of 3D Covalent Organic Frameworks journal April 2007
Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better? journal April 2017
Activation of metal–organic framework materials journal January 2013
Recent developments in first-principles force fields for molecules in nanoporous materials journal January 2014
Cu2(ATC)·6H2O:  Design of Open Metal Sites in Porous Metal−Organic Crystals (ATC:  1,3,5,7-Adamantane Tetracarboxylate) journal November 2000
Hydrogen storage in bulk graphene-related materials journal July 2015
Best Practices for the Synthesis, Activation, and Characterization of Metal–Organic Frameworks journal September 2016
Enthalpy-Entropy Correlation for Hydrogen Adsorption on MOFs: Variable-Temperature FTIR Study of Hydrogen Adsorption on MIL-100(Cr) and MIL-101(Cr) journal January 2011
Hydrogen storage properties of B- and N-doped microporous carbon journal July 2009
Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes journal November 1994
Synthesis, Neutron Structure, and Reactivity of the Bis(dihydrogen) Complex RuH 22 -H 2 ) 2 (PCyp 3 ) 2 Stabilized by Two Tricyclopentylphosphines journal December 2005
Molecular hydrogen complexes: coordination of a .sigma. bond to transition metals journal March 1988
Storage of hydrogen in single-walled carbon nanotubes journal March 1997
Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies journal January 2015
Capture and conversion of CO2 at ambient conditions by a conjugated microporous polymer journal June 2013
Construction of Covalent Organic Framework for Catalysis: Pd/COF-LZU1 in Suzuki–Miyaura Coupling Reaction journal December 2011
Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method journal July 2011
Metathesis in Single Crystal: Complete and Reversible Exchange of Metal Ions Constituting the Frameworks of Metal−Organic Frameworks journal March 2009
Materials Genome in Action: Identifying the Performance Limits of Physical Hydrogen Storage journal March 2017
Design, Synthesis, Characterization, and Catalytic Properties of a Large-Pore Metal-Organic Framework Possessing Single-Site Vanadyl(monocatecholate) Moieties journal July 2013
Irreproducibility in hydrogen storage material research journal January 2016
637. The stability of transition-metal complexes journal January 1953
Enthalpy–entropy correlation for hydrogen adsorption on zeolites journal April 2008
Synthesis and Metalation of Catechol-Functionalized Porous Organic Polymers journal March 2012
Covalent Chemistry beyond Molecules journal February 2016
Molecular Insight into Assembly Mechanisms of Porous Aromatic Frameworks journal July 2017
Molecular Simulation of Adsorption and Diffusion of Hydrogen in Metal−Organic Frameworks journal June 2005
Ruthenium Complexes Carrying Hydride, Dihydrogen, and Phosphine Ligands: Reversible Hydrogen Release journal April 2007
Preferred Hydrogen Adsorption Sites in Various MOFs-A Comparative Computational Study journal October 2009
Amorphous PAF-1: Guiding the Rational Design of Ultraporous Materials journal August 2014
Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules journal January 2006
Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules journal May 2016
Porous Polymer Networks: Synthesis, Porosity, and Applications in Gas Storage/Separation journal November 2010
Path integral simulations of mixed para ‐D 2 and ortho ‐D 2 clusters: The orientational effects journal May 1994
Molecular Dynamics Simulations on the Effects of Diameter and Chirality on Hydrogen Adsorption in Single Walled Carbon Nanotubes journal March 2005
Ab initio calculations predicting the existence of an oxidized calcium dihydrogen complex to store molecular hydrogen in densities up to 100 g/L journal March 2009
Porous Polymers Based on Aryleneethynylene Building Blocks journal August 2014
Rationally synthesized two-dimensional polymers journal May 2013
Hydrogen spillover measurements of unbridged and bridged metal–organic frameworks—revisited journal January 2010
Hydrogen Storage in Metal–Organic Frameworks journal September 2011
A first-principles study of calcium-decorated, boron-doped graphene for high capacity hydrogen storage journal April 2011
Monomeric and dimeric ruthenium(II) .eta.2-dihydrogen complexes with tricyclohexylphosphine co-ligands journal February 1988
Targeted synthesis of a porous borazine-linked covalent organic framework journal January 2012
A bird's-eye view of density-functional theory journal January 2006
Outlook and challenges for hydrogen storage in nanoporous materials journal February 2016
A Crystalline Imine-Linked 3-D Porous Covalent Organic Framework
  • Uribe-Romo, Fernando J.; Hunt, Joseph R.; Furukawa, Hiroyasu
  • Journal of the American Chemical Society, Vol. 131, Issue 13, p. 4570-4571 https://doi.org/10.1021/ja8096256
journal April 2009
Understanding Volumetric and Gravimetric Hydrogen Adsorption Trade-off in Metal–Organic Frameworks journal April 2017
Inelastic neutron scattering of H2 adsorbed in HKUST-1 journal October 2007
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Density functional theory in the solid state
  • Hasnip, Philip J.; Refson, Keith; Probert, Matt I. J.
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011 https://doi.org/10.1098/rsta.2013.0270
journal March 2014
Response to “hydrogen adsorption in Pt catalyst/MOF-5 materials” by Luzan and Talyzin journal November 2010
Remarks about spillover and hydrogen adsorption – Comments on the contributions of A.V. Talyzin and R.T. Yang journal November 2010
Isolation of an Extremely Labile Dihydrogen Complex, Cr(CO)3(PPri3)2(H2), Containing the Shortest Ligated H-H Bond journal June 1994
Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks journal January 2009
Hydrogen adsorption in Pt catalyst/MOF-5 materials journal November 2010
Gas adsorption properties of graphene-based materials journal May 2017
A Density Functional Theory Study of Hydrogen Adsorption in MOF-5 journal September 2005
Enhanced H2 Adsorption in Isostructural Metal−Organic Frameworks with Open Metal Sites: Strong Dependence of the Binding Strength on Metal Ions journal November 2008
Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic Frameworks
  • Côté, Adrien P.; El-Kaderi, Hani M.; Furukawa, Hiroyasu
  • Journal of the American Chemical Society, Vol. 129, Issue 43, p. 12914-12915 https://doi.org/10.1021/ja0751781
journal October 2007
Porous carbon-based materials for hydrogen storage: advancement and challenges journal January 2013
A Crystalline Mesoporous Coordination Copolymer with High Microporosity journal January 2008
Self-Diffusion and Transport Diffusion of Light Gases in Metal-Organic Framework Materials Assessed Using Molecular Dynamics Simulations journal August 2005
Reticular Synthesis of Covalent Organic Borosilicate Frameworks
  • Hunt, Joseph R.; Doonan, Christian J.; LeVangie, James D.
  • Journal of the American Chemical Society, Vol. 130, Issue 36, p. 11872-11873 https://doi.org/10.1021/ja805064f
journal September 2008
Scorpionate-Type Coordination in MFU-4 l Metal-Organic Frameworks: Small-Molecule Binding and Activation upon the Thermally Activated Formation of Open Metal Sites journal May 2014
Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids journal January 1996
Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal–Organic Frameworks journal October 2016
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory journal July 2012
Comparative Study of Activation Methods on Tuning Gas Sorption Properties of a Metal–Organic Framework with Nanosized Ligands journal October 2012
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory journal January 2011
Path integral Monte Carlo simulations of H 2 adsorbed to lithium-doped benzene: A model for hydrogen storage materials journal November 2015
Metal@COFs: Covalent Organic Frameworks as Templates for Pd Nanoparticles and Hydrogen Storage Properties of Pd@COF-102 Hybrid Material journal August 2012
Synthesis of Ni/Graphene Nanocomposite for Hydrogen Storage journal June 2016
Porous Organic Materials: Strategic Design and Structure–Function Correlation journal December 2016
Room-temperature hydrogen storage via two-dimensional potential well in mesoporous graphene oxide journal September 2016
Quantum Monte Carlo for Ab Initio calculations of energy-relevant materials journal August 2013
Orbital-dependent density functionals: Theory and applications journal January 2008
Postsynthetic Methods for the Functionalization of Metal–Organic Frameworks journal September 2011
Porous, Covalent Triazine-Based Frameworks Prepared by Ionothermal Synthesis journal April 2008
Storage of Hydrogen, Methane, and Carbon Dioxide in Highly Porous Covalent Organic Frameworks for Clean Energy Applications journal July 2009
Isoreticular Metalation of Metal−Organic Frameworks
  • Doonan, Christian J.; Morris, William; Furukawa, Hiroyasu
  • Journal of the American Chemical Society, Vol. 131, Issue 27, p. 9492-9493 https://doi.org/10.1021/ja903251e
journal July 2009
Noncovalent Interactions by Quantum Monte Carlo journal April 2016
De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities journal September 2010
Metal-Organic Conjugated Microporous Polymers journal December 2010
Graphene Oxide Framework Materials: Theoretical Predictions and Experimental Results journal October 2010
High-Temperature Hydrogen Storage of Multiple Molecules: Theoretical Insights from Metalated Catechols journal December 2016
Dihydrogen: a better ligand than water? IR and x-ray evidence for aquo coordination in W(CO)3(PR3)2(H2O), thermodynamics of H2O binding versus .eta.2-H2 binding and H2O/D2 isotopic exchange. Implications for the biological activation of hydrogen journal October 1992
An Anionic Microporous Polymer Network Prepared by the Polymerization of Weakly Coordinating Anions journal October 2013
Hydrogen Storage Capacity of Carbon-Foams: Grand Canonical Monte Carlo Simulations journal November 2010
Hydrogen adsorption properties of platinum decorated hierarchically structured templated carbons journal September 2013
Hydrogen storage in carbon nanotubes revisited journal February 2010
Synthesis of Microporous Boron-Substituted Carbon (B/C) Materials Using Polymeric Precursors for Hydrogen Physisorption journal May 2008
Supercritical Processing as a Route to High Internal Surface Areas and Permanent Microporosity in Metal−Organic Framework Materials journal January 2009
Dramatic Effect of the Electrostatic Parameters on H 2 Sorption in an M-MOF-74 Analogue journal December 2015
Hydrogen Storage in High Surface Area Carbons with Identical Surface Areas but Different Pore Sizes: Direct Demonstration of the Effects of Pore Size journal November 2012
Metal–organic frameworks meet scalable and sustainable synthesis journal January 2017
Hydrogenation-Assisted Graphene Origami and Its Application in Programmable Molecular Mass Uptake, Storage, and Release journal March 2014
Water-Mediated Cooperative Migration of Chemisorbed Hydrogen on Graphene journal February 2014
Comparative Binding of H 2 , N 2 , and Related Ligands to [Mn(CO) 3 (PCy 3 ) 2 ] + and Other 16e Electrophiles. N 2 Does Not Coordinate, and H 2 Is the Most Versatile Weak Ligand journal November 1998
High H2 Adsorption in a Microporous Metal-Organic Framework with Open Metal Sites journal July 2005
Impact of Metal and Anion Substitutions on the Hydrogen Storage Properties of M-BTT Metal–Organic Frameworks journal January 2013
Investigation of the hydrogen adsorbed density inside the pores of MOF-5 from path integral grand canonical Monte Carlo at supercritical and subcritical temperature journal April 2016
Synthesis, Structure, and Metalation of Two New Highly Porous Zirconium Metal–Organic Frameworks journal June 2012
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations journal December 1992
Comment to the “Response to “Hydrogen adsorption in Pt catalyst/MOF-5 materials”” by Li et al. journal March 2011
X-Ray crystal structure of the bis(dihydrogen) complex RuH2(H2)2(PCy3)2 journal January 2000
How Reproducible Are Isotherm Measurements in Metal–Organic Frameworks? journal November 2017
Thermodynamics of hydrogen adsorption on the zeolite Ca-Y journal November 2008
Ab initio investigation of molecular hydrogen physisorption on graphene and carbon nanotubes journal June 2007
Quantum Monte Carlo calculations of dihydrogen binding energetics on Ca cations: An assessment of errors in density functionals for weakly bonded systems journal August 2010
Effects of London dispersion correction in density functional theory on the structures of organic molecules in the gas phase journal January 2013
Hydrogen Storage in a Microporous Metal−Organic Framework with Exposed Mn 2+ Coordination Sites journal December 2006
Computer Simulation of Liquids book June 2017
Computation-Ready, Experimental Metal–Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals journal October 2014
Porphyrin-based nanoporous network polymers journal October 2002
Solution-Phase Synthesis of Heteroatom-Substituted Carbon Scaffolds for Hydrogen Storage journal November 2010
Strong H 2 Binding and Selective Gas Adsorption within the Microporous Coordination Solid Mg 3 (O 2 C-C 10 H 6 -CO 2 ) 3 journal July 2005
Progress, Opportunities, and Challenges for Applying Atomically Detailed Modeling to Molecular Adsorption and Transport in Metal−Organic Framework Materials journal March 2009
Hydrogen Storage in Metal−Organic Frameworks by Bridged Hydrogen Spillover journal June 2006
Observation of Cu2+–H2 Interactions in a Fully Desolvated Sodalite-Type Metal–Organic Framework journal February 2007
A Robust Microporous Zinc Porphyrin Framework Solid journal December 2003
Measurements of Hydrogen Spillover in Platinum Doped Superactivated Carbon journal October 2010
Hydrogen diffusion in potassium intercalated graphite studied by quasielastic neutron scattering journal December 2012
Density Functional Theory of Electronic Structure journal January 1996
Can (semi)local density functional theory account for the London dispersion forces? journal October 1994
The synthesis and characterization of a super-activated carbon containing substitutional boron (BCx) and its applications in hydrogen storage journal August 2010
Nuclear quantum effects on adsorption of H2 and isotopologues on metal ions journal February 2017
Hydrogen adsorbed in a metal organic framework-5: Coupled translation-rotation eigenstates from quantum five-dimensional calculations journal July 2012
Adsorption of two gas molecules at a single metal site in a metal–organic framework journal January 2016
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu journal April 2010
Balancing gravimetric and volumetric hydrogen density in MOFs journal January 2017
Two-Phase Thermodynamic Model for Efficient and Accurate Absolute Entropy of Water from Molecular Dynamics Simulations journal June 2010
Role of Exposed Metal Sites in Hydrogen Storage in MOFs journal July 2008
Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations journal April 2011
Fundamentals of H 2 Binding and Reactivity on Transition Metals Underlying Hydrogenase Function and H 2 Production and Storage journal October 2007
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections journal January 2008
Characterization of the first examples of isolable molecular hydrogen complexes, M(CO)3(PR3)2(H2) (M = molybdenum or tungsten; R = Cy or isopropyl). Evidence for a side-on bonded dihydrogen ligand journal January 1984
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Evaluating metal–organic frameworks for natural gas storage journal January 2014
Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials journal October 2010
Review and Analysis of Molecular Simulations of Methane, Hydrogen, and Acetylene Storage in Metal–Organic Frameworks journal September 2011
Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage journal January 2016
Can Cu + -Exchanged Zeolites Store Molecular Hydrogen? An Ab-Initio Periodic Study Compared with Low-Temperature FTIR journal June 2004
Performance of van der Waals Corrected Functionals for Guest Adsorption in the M 2 (dobdc) Metal–Organic Frameworks journal May 2017
Targeted Synthesis of a Porous Aromatic Framework with High Stability and Exceptionally High Surface Area journal November 2009
Challenges for Density Functional Theory journal December 2011
Hydrogen storage properties and neutron scattering studies of Mg2(dobdc)—a metal–organic framework with open Mg2+ adsorption sites journal January 2011
Review of hydrogen storage techniques for on board vehicle applications journal November 2013
Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials journal February 2015
Photochemical Activation of a Metal-Organic Framework to Reveal Functionality journal November 2010
Optimal isosteric heat of adsorption for hydrogen storage and delivery using metal–organic frameworks journal July 2010
Formation mechanism of ultra porous framework materials journal January 2016
An international multi-laboratory investigation of carbon-based hydrogen sorbent materials journal January 2016
Isotope Tracer Study of Hydrogen Spillover on Carbon-Based Adsorbents for Hydrogen Storage journal June 2008
Direct Observation of Hydrogen Adsorption Sites and Nanocage Formation in Metal-Organic Frameworks journal November 2005
Semiempirical GGA-type density functional constructed with a long-range dispersion correction journal January 2006
Rapid and enhanced activation of microporous coordination polymers by flowing supercritical CO2 journal January 2013
High-Rate Charge-Carrier Transport in Porphyrin Covalent Organic Frameworks: Switching from Hole to Electron to Ambipolar Conduction journal January 2012
Surface Interactions and Quantum Kinetic Molecular Sieving for H 2 and D 2 Adsorption on a Mixed Metal−Organic Framework Material journal May 2008
Characterisation of porous hydrogen storage materials: carbons, zeolites, MOFs and PIMs journal January 2011
Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications journal March 2016
The rotational dynamics of H 2 adsorbed in covalent organic frameworks journal January 2017
Ab Initio Study of Hydrogen Adsorption in MOF-5 journal March 2009
Physical origins of weak H 2 binding on carbon nanostructures: Insight from ab initio studies of chemically functionalized graphene nanoribbons journal May 2014
A 2D azine-linked covalent organic framework for gas storage applications journal January 2014
Hydrogen Capacity of Palladium-Loaded Carbon Materials journal April 2006
Absolute Entropy and Energy of Carbon Dioxide Using the Two-Phase Thermodynamic Model journal May 2011
Hydrogen storage performance in palladium-doped graphene/carbon composites journal March 2013
Ueber die Anwendung des Satzes vom Virial in der kinetischen Theorie der Gase journal January 1881
Assessing weak hydrogen binding on Ca + centers: An accurate many-body study with large basis sets journal October 2011
Enhanced Gas Adsorption on Graphitic Substrates via Defects and Local Curvature: A Density Functional Theory Study journal April 2014
High-Throughput Screening of Metal–Organic Frameworks for Hydrogen Storage at Cryogenic Temperature journal November 2016
Understanding the mechanism of hydrogen uptake at low pressure in carbon/palladium nanostructured composites journal January 2011
Optimum Conditions for Adsorptive Storage journal February 2006
Atomic-scale modeling of hydrogen storage in the UiO-66 and UiO-67 metal-organic frameworks journal April 2016
Hydrogen adsorption in different carbon nanostructures journal August 2005
Rational Design of a Low-Cost, High-Performance Metal–Organic Framework for Hydrogen Storage and Carbon Capture journal January 2017
Thermodynamics of Hydrogen Adsorption on Metal-Organic Frameworks journal August 2010
Extension of the D3 dispersion coefficient model journal July 2017
Hydrogen adsorption in the metal–organic frameworks Fe2(dobdc) and Fe2(O2)(dobdc) journal January 2012
Mn 2 (2,5-disulfhydrylbenzene-1,4-dicarboxylate): A Microporous Metal–Organic Framework with Infinite (−Mn–S−) Chains and High Intrinsic Charge Mobility journal May 2013
Hydrogen Storage in Microporous Metal-Organic Frameworks journal May 2003
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation journal June 2012
Porous, Crystalline, Covalent Organic Frameworks journal November 2005
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals journal January 2016
Hydrogen Storage in Microporous Metal-Organic Frameworks with Exposed Metal Sites journal August 2008
Pitfalls in the characterisation of the hydrogen sorption properties of materials journal December 2017
Post-Synthetic Modifications of Framework Metal Ions in Isostructural Metal–Organic Frameworks: Core–Shell Heterostructures via Selective Transmetalations journal July 2012
Transport in nanoporous zeolites: Relationships between sorbate size, entropy, and diffusivity journal May 2012
Diffusion monte carlo study of the hydrogen molecules adsorbed on C4H3Li journal December 2011
Recent progress in the synthesis of metal–organic frameworks journal October 2015
Calcium-Decorated Graphene-Based Nanostructures for Hydrogen Storage journal March 2010
Molecular modeling study of hydrogen storage in carbon nanotubes journal April 2002
Effect of Anharmonicity on Adsorption Thermodynamics journal May 2014
Metal Insertion in a Microporous Metal−Organic Framework Lined with 2,2′-Bipyridine journal October 2010
Recommended volumetric capacity definitions and protocols for accurate, standardized and unambiguous metrics for hydrogen storage materials journal February 2016
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy journal September 2013
Theoretical Limits of Hydrogen Storage in Metal–Organic Frameworks: Opportunities and Trade-Offs journal August 2013
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory journal September 2012
Reactivity of the Bis(dihydrogen) Complex RuH2(H2)2(PCy3)2 toward Small Molecules and Weak Acids journal November 1994
Nondissociative Adsorption of H 2 Molecules in Light-Element-Doped Fullerenes journal January 2006
The crystal structures of solid hydrogen and solid deuterium in thin films journal September 1965
Transmetalation: routes to metal exchange within metal–organic frameworks journal January 2013
A Pyrene-Based, Fluorescent Three-Dimensional Covalent Organic Framework journal March 2016
Bottom-up approach to engineer a molybdenum-doped covalent-organic framework catalyst for selective oxidation reaction journal January 2014
The Chemistry and Applications of Metal-Organic Frameworks journal August 2013
Calculation of hydrogen storage capacity of metal-organic and covalent-organic frameworks by spillover journal November 2009
Hydrogen Physisorption on Metal–Organic Framework Linkers and Metalated Linkers: A Computational Study of the Factors That Control Binding Strength journal December 2014
UTSA-74: A MOF-74 Isomer with Two Accessible Binding Sites per Metal Center for Highly Selective Gas Separation journal April 2016

Cited By (8)

A Precious Catalyst: Rhodium-Catalyzed Formic Acid Dehydrogenation in Water: A Precious Catalyst: Rhodium-Catalyzed Formic Acid Dehydrogenation in Water journal April 2019
6,6′-(Perfluoropropane-2,2-diyl)bis(2,3-dihydrophthalazine-1,4-dione)-based coordination polymers and their sensing properties towards Cr 2 O 7 2− journal January 2019
Optimization of the Pore Structures of MOFs for Record High Hydrogen Volumetric Working Capacity journal March 2020
Balancing volumetric and gravimetric uptake in highly porous materials for clean energy journal April 2020
Complex Hydrides for Energy Storage, Conversion, and Utilization journal July 2019
Design Rules for Metal‐Organic Framework Stability in High‐Pressure Hydrogen Environments journal March 2019
Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage journal April 2019
Highly Porous Organic Polymers for Hydrogen Fuel Storage journal April 2019

Figures / Tables (18)