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Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks
Abstract
This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular dynamics simulations, to the burgeoning area of the hydrogen storage by metal-organic frameworks and covalent-organic frameworks. This review begins with an overview of the theoretical methods obtained from previous studies. Then strategies for the improvement of hydrogen storage in the porous materials are discussed in detail. The strategies include appropriate pore size, impregnation, catenation, open metal sites in metal oxide parts and within organic linker parts, doping of alkali elements onto organic linkers, substitution of metal oxide with lighter metals, functionalized organic linkers, and hydrogen spillover (186 references).
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Cites
Generalized Gradient Approximation Made Simple
Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824
Equation of State Calculations by Fast Computing Machines
Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. H., & Teller, E. (1953) · The Journal of Chemical Physics · doi:10.1063/1.1699114 · Cited by 37,192
Dunning, T. H. (1989) · The Journal of Chemical Physics · doi:10.1063/1.456153 · Cited by 31,648
Vosko, S. H., Wilk, L., & Nusair, M. (1980) · Canadian Journal of Physics · doi:10.1139/p80-159 · Cited by 20,768
Jorgensen, W. L., Maxwell, D. S., & Tirado-Rives, J. (1996) · Journal of the American Chemical Society · doi:10.1021/ja9621760 · Cited by 15,409
Note on an Approximation Treatment for Many-Electron Systems
Møller, C., & Plesset, M. S. (1934) · Physical Review · doi:10.1103/physrev.46.618 · Cited by 14,614
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
Perdew, J. P., Burke, K., & Ernzerhof, M. (1997) · Physical Review Letters · doi:10.1103/physrevlett.78.1396 · Cited by 14,614
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
Rappe, A. K., Casewit, C. J., Colwell, K. S., Goddard, W. A., & Skiff, W. M. (1992) · Journal of the American Chemical Society · doi:10.1021/ja00051a040 · Cited by 10,557
Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr
Schäfer, A., Huber, C., & Ahlrichs, R. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467146 · Cited by 9,169
Reticular synthesis and the design of new materials
Yaghi, O. M., O'Keeffe, M., Ockwig, N. W., Chae, H. K., Eddaoudi, M., & Kim, J. (2003) · Nature · doi:10.1038/nature01650 · Cited by 9,101
Hydrogen-storage materials for mobile applications
Schlapbach, L., & Züttel, A. (2001) · Nature · doi:10.1038/35104634 · Cited by 8,865
Design and synthesis of an exceptionally stable and highly porous metal-organic framework
Li, H., Eddaoudi, M., O'Keeffe, M., & Yaghi, O. M. (1999) · Nature · doi:10.1038/46248 · Cited by 8,554
Electronic structure calculations on workstation computers: The program system turbomole
Ahlrichs, R., Bär, M., Häser, M., Horn, H., & Kölmel, C. (1989) · Chemical Physics Letters · doi:10.1016/0009-2614(89)85118-8 · Cited by 8,433
Porous, Crystalline, Covalent Organic Frameworks
Côté, A. P., Benin, A. I., Ockwig, N. W., O'Keeffe, M., Matzger, A. J., & Yaghi, O. M. (2005) · Science · doi:10.1126/science.1120411 · Cited by 8,357
Eddaoudi, M., Kim, J., Rosi, N., Vodak, D., Wachter, J., O'Keeffe, M., & Yaghi, O. M. (2002) · Science · doi:10.1126/science.1067208 · Cited by 8,132
DREIDING: a generic force field for molecular simulations
Mayo, S. L., Olafson, B. D., & Goddard, W. A. (1990) · The Journal of Physical Chemistry · doi:10.1021/j100389a010 · Cited by 6,585
ReaxFF: A Reactive Force Field for Hydrocarbons
van Duin, A. C. T., Dasgupta, S., Lorant, F., & Goddard, W. A. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp004368u · Cited by 6,402
A Chemically Functionalizable Nanoporous Material [Cu 3 (TMA) 2 (H 2 O) 3 ] n
Chui, S. S.-Y., Lo, S. M.-F., Charmant, J. P. H., Orpen, A. G., & Williams, I. D. (1999) · Science · doi:10.1126/science.283.5405.1148 · Cited by 6,063
Hydrogen Storage in Microporous Metal-Organic Frameworks
Rosi, N. L., Eckert, J., Eddaoudi, M., Vodak, D. T., Kim, J., O'Keeffe, M., & Yaghi, O. M. (2003) · Science · doi:10.1126/science.1083440 · Cited by 4,846
Pople, J. A., Head-Gordon, M., & Raghavachari, K. (1987) · The Journal of Chemical Physics · doi:10.1063/1.453520 · Cited by 4,535
Space-Time Approach to Non-Relativistic Quantum Mechanics
Feynman, R. P. (1948) · Reviews of Modern Physics · doi:10.1103/revmodphys.20.367 · Cited by 4,271
Storage of hydrogen in single-walled carbon nanotubes
Dillon, A. C., Jones, K. M., Bekkedahl, T. A., Kiang, C. H., Bethune, D. S., & Heben, M. J. (1997) · Nature · doi:10.1038/386377a0 · Cited by 3,802
A route to high surface area, porosity and inclusion of large molecules in crystals
Materials Design and Discovery Group, Chae, H. K., Siberio-Pérez, D. Y., Kim, J., Go, Y., Eddaoudi, M., Matzger, A. J., O'Keeffe, M., & Yaghi, O. M. (2004) · Nature · doi:10.1038/nature02311 · Cited by 2,816
Molecular mechanics. The MM3 force field for hydrocarbons. 1
Allinger, N. L., Yuh, Y. H., & Lii, J. H. (1989) · Journal of the American Chemical Society · doi:10.1021/ja00205a001 · Cited by 2,810
RI-MP2: optimized auxiliary basis sets and demonstration of efficiency
Weigend, F., Häser, M., Patzelt, H., & Ahlrichs, R. (1998) · Chemical Physics Letters · doi:10.1016/s0009-2614(98)00862-8 · Cited by 2,782
Designed Synthesis of 3D Covalent Organic Frameworks
El-Kaderi, H. M., Hunt, J. R., Mendoza-Cortés, J. L., Côté, A. P., Taylor, R. E., O'Keeffe, M., & Yaghi, O. M. (2007) · Science · doi:10.1126/science.1139915 · Cited by 2,575
Rod Packings and Metal−Organic Frameworks Constructed from Rod-Shaped Secondary Building Units
Rosi, N. L., Kim, J., Eddaoudi, M., Chen, B., O'Keeffe, M., & Yaghi, O. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja045123o · Cited by 2,496
Strategies for Hydrogen Storage in Metal–Organic Frameworks
Rowsell, J. L. C., & Yaghi, O. M. (2005) · Angewandte Chemie International Edition · doi:10.1002/anie.200462786 · Cited by 2,463
Dauber‐Osguthorpe, P., Roberts, V. A., Osguthorpe, D. J., Wolff, J., Genest, M., & Hagler, A. T. (1988) · Proteins: Structure, Function, and Bioinformatics · doi:10.1002/prot.340040106 · Cited by 2,083
Serre, C., Millange, F., Thouvenot, C., Noguès, M., Marsolier, G., Louër, D., & Férey, G. (2002) · Journal of the American Chemical Society · doi:10.1021/ja0276974 · Cited by 1,980
Rowsell, J. L. C., & Yaghi, O. M. (2006) · Journal of the American Chemical Society · doi:10.1021/ja056639q · Cited by 1,841
Kaye, S. S., Dailly, A., Yaghi, O. M., & Long, J. R. (2007) · Journal of the American Chemical Society · doi:10.1021/ja076877g · Cited by 1,660
Gas Storage in Nanoporous Materials
Morris, R. E., & Wheatley, P. S. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200703934 · Cited by 1,622
RI-MP2: first derivatives and global consistency
Weigend, F., & Häser, M. (1997) · Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) · doi:10.1007/s002140050269 · Cited by 1,441
Hydrogen Sorption in Functionalized Metal−Organic Frameworks
Rowsell, J. L. C., Millward, A. R., Park, K. S., & Yaghi, O. M. (2004) · Journal of the American Chemical Society · doi:10.1021/ja049408c · Cited by 1,326
Exceptional H2 Saturation Uptake in Microporous Metal−Organic Frameworks
Wong-Foy, A. G., Matzger, A. J., & Yaghi, O. M. (2006) · Journal of the American Chemical Society · doi:10.1021/ja058213h · Cited by 1,281
Interwoven Metal-Organic Framework on a Periodic Minimal Surface with Extra-Large Pores
Chen, B., Eddaoudi, M., Hyde, S. T., O'Keeffe, M., & Yaghi, O. M. (2001) · Science · doi:10.1126/science.1056598 · Cited by 1,265
Li, H., Eddaoudi, M., Groy, T. L., & Yaghi, O. M. (1998) · Journal of the American Chemical Society · doi:10.1021/ja981669x · Cited by 1,220
Hydrogen Storage in Microporous Metal–Organic Frameworks with Exposed Metal Sites
Dincă, M., & Long, J. R. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200801163 · Cited by 1,166
Hydrogen Storage in a Microporous Metal−Organic Framework with Exposed Mn2+ Coordination Sites
Dincǎ, M., Dailly, A., Liu, Y., Brown, C. M., Neumann, D. A., & Long, J. R. (2006) · Journal of the American Chemical Society · doi:10.1021/ja0656853 · Cited by 1,137
Optimum Conditions for Adsorptive Storage
Bhatia, S. K., & Myers, A. L. (2006) · Langmuir · doi:10.1021/la0523816 · Cited by 1,113
Highly Porous and Stable Metal−Organic Frameworks: Structure Design and Sorption Properties
Eddaoudi, M., Li, H., & Yaghi, O. M. (2000) · Journal of the American Chemical Society · doi:10.1021/ja9933386 · Cited by 1,091
High H 2 Adsorption in a Microporous Metal–Organic Framework with Open Metal Sites
Chen, B., Ockwig, N. W., Millward, A. R., Contreras, D. S., & Yaghi, O. M. (2005) · Angewandte Chemie International Edition · doi:10.1002/anie.200462787 · Cited by 1,060
Walton, K. S., & Snurr, R. Q. (2007) · Journal of the American Chemical Society · doi:10.1021/ja071174k · Cited by 1,029
Can (semi)local density functional theory account for the London dispersion forces?
Kristyán, S., & Pulay, P. (1994) · Chemical Physics Letters · doi:10.1016/0009-2614(94)01027-7 · Cited by 1,018
ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems
van Duin, A. C. T., Strachan, A., Stewman, S., Zhang, Q., Xu, X., & Goddard, W. A. (2003) · The Journal of Physical Chemistry A · doi:10.1021/jp0276303 · Cited by 1,011
Kubas, G. J. (2007) · Chemical Reviews · doi:10.1021/cr050197j · Cited by 1,003
A Breathing Hybrid Organic–Inorganic Solid with Very Large Pores and High Magnetic Characteristics
Barthelet, K., Marrot, J., Riou, D., & Férey, G. (2002) · Angewandte Chemie International Edition · doi:10.1002/1521-3773(20020118)41:2<281::aid-anie281>3.0.co;2-y · Cited by 977
Covalent Organic Frameworks as Exceptional Hydrogen Storage Materials
Han, S. S., Furukawa, H., Yaghi, O. M., & Goddard, W. A. (2008) · Journal of the American Chemical Society · doi:10.1021/ja803247y · Cited by 913
Self-citationGas Adsorption Sites in a Large-Pore Metal-Organic Framework
Rowsell, J. L. C., Spencer, E. C., Eckert, J., Howard, J. A. K., & Yaghi, O. M. (2005) · Science · doi:10.1126/science.1113247 · Cited by 895
Hydrogen Storage in the Dehydrated Prussian Blue Analogues M3[Co(CN)6]2 (M = Mn, Fe, Co, Ni, Cu, Zn)
Kaye, S. S., & Long, J. R. (2005) · Journal of the American Chemical Society · doi:10.1021/ja051168t · Cited by 888
Reticular Synthesis of Microporous and Mesoporous 2D Covalent Organic Frameworks
Côté, A. P., El-Kaderi, H. M., Furukawa, H., Hunt, J. R., & Yaghi, O. M. (2007) · Journal of the American Chemical Society · doi:10.1021/ja0751781 · Cited by 812
Hydrogen Storage in the Giant‐Pore Metal–Organic Frameworks MIL‐100 and MIL‐101
Latroche, M., Surblé, S., Serre, C., Mellot‐Draznieks, C., Llewellyn, P. L., Lee, J., Chang, J., Jhung, S. H., & Férey, G. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200600105 · Cited by 799
Hydrogen adsorption in different carbon nanostructures
Panella, B., Hirscher, M., & Roth, S. (2005) · Carbon · doi:10.1016/j.carbon.2005.03.037 · Cited by 781
A flexible interpenetrating coordination framework with a bimodal porous functionality
Maji, T. K., Matsuda, R., & Kitagawa, S. (2007) · Nature Materials · doi:10.1038/nmat1827 · Cited by 772
Clustering of Ti on a C60 Surface and Its Effect on Hydrogen Storage
Sun, Q., Wang, Q., Jena, P., & Kawazoe, Y. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0550125 · Cited by 750
High H2 Adsorption by Coordination‐Framework Materials
Lin, X., Jia, J., Zhao, X., Thomas, K. M., Blake, A. J., Walker, G. S., Champness, N. R., Hubberstey, P., & Schröder, M. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200601991 · Cited by 742
Dincǎ, M., & Long, J. R. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0523082 · Cited by 736
Hydrogen storage in metal–organic frameworks
Collins, D. J., & Zhou, H.-C. (2007) · Journal of Materials Chemistry · doi:10.1039/b702858j · Cited by 720
Hydrogen Adsorption in Metal–Organic Frameworks: Cu‐MOFs and Zn‐MOFs Compared
Panella, B., Hirscher, M., Pütter, H., & Müller, U. (2006) · Advanced Functional Materials · doi:10.1002/adfm.200500561 · Cited by 718
Hermes, S., Schröter, M., Schmid, R., Khodeir, L., Muhler, M., Tissler, A., Fischer, R. W., & Fischer, R. A. (2005) · Angewandte Chemie International Edition · doi:10.1002/anie.200462515 · Cited by 712
Graphene nanostructures as tunable storage media for molecular hydrogen
Patchkovskii, S., Tse, J. S., Yurchenko, S. N., Zhechkov, L., Heine, T., & Seifert, G. (2005) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0501030102 · Cited by 642
Gas Adsorption and Storage in Metal−Organic Framework MOF-177
Li, Y., & Yang, R. T. (2007) · Langmuir · doi:10.1021/la702466d · Cited by 636
Framework-Catenation Isomerism in Metal−Organic Frameworks and Its Impact on Hydrogen Uptake
Ma, S., Sun, D., Ambrogio, M., Fillinger, J. A., Parkin, S., & Zhou, H.-C. (2007) · Journal of the American Chemical Society · doi:10.1021/ja067435s · Cited by 636
Highly Interpenetrated Metal–Organic Frameworks for Hydrogen Storage
Kesanli, B., Cui, Y., Smith, M. R., Bittner, E. W., Bockrath, B. C., & Lin, W. (2005) · Angewandte Chemie International Edition · doi:10.1002/anie.200461214 · Cited by 632
Dincă, M., Yu, A. F., & Long, J. R. (2006) · Journal of the American Chemical Society · doi:10.1021/ja061716i · Cited by 627
Mulfort, K. L., & Hupp, J. T. (2007) · Journal of the American Chemical Society · doi:10.1021/ja0740364 · Cited by 626
Furukawa, H., Miller, M. A., & Yaghi, O. M. (2007) · Journal of Materials Chemistry · doi:10.1039/b703608f · Cited by 607
Shock Waves in High-Energy Materials: The Initial Chemical Events in Nitramine RDX
Strachan, A., van Duin, A. C. T., Chakraborty, D., Dasgupta, S., & Goddard, W. A. (2003) · Physical Review Letters · doi:10.1103/physrevlett.91.098301 · Cited by 606
Frost, H., Düren, T., & Snurr, R. Q. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp060433+ · Cited by 595
An Interweaving MOF with High Hydrogen Uptake
Sun, D., Ma, S., Ke, Y., Collins, D. J., & Zhou, H.-C. (2006) · Journal of the American Chemical Society · doi:10.1021/ja058777l · Cited by 591
Zhou, W., Wu, H., & Yildirim, T. (2008) · Journal of the American Chemical Society · doi:10.1021/ja807023q · Cited by 576
P ROSPECTS FOR B UILDING A H YDROGEN E NERGY I NFRASTRUCTURE
Ogden, J. M. (1999) · Annual Review of Energy and the Environment · doi:10.1146/annurev.energy.24.1.227 · Cited by 571
Yang, Q., & Zhong, C. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp062723w · Cited by 570
Lochan, R. C., & Head-Gordon, M. (2006) · Physical Chemistry Chemical Physics · doi:10.1039/b515409j · Cited by 550
Significantly Enhanced Hydrogen Storage in Metal−Organic Frameworks via Spillover
Li, Y., & Yang, R. T. (2006) · Journal of the American Chemical Society · doi:10.1021/ja056831s · Cited by 530
Hydrogen Storage in Metal−Organic Frameworks by Bridged Hydrogen Spillover
Li, Y., & Yang, R. T. (2006) · Journal of the American Chemical Society · doi:10.1021/ja061681m · Cited by 526
A Metal−Organic Framework with Entatic Metal Centers Exhibiting High Gas Adsorption Affinity
Ma, S., & Zhou, H.-C. (2006) · Journal of the American Chemical Society · doi:10.1021/ja063538z · Cited by 507
Dincă, M., & Long, J. R. (2007) · Journal of the American Chemical Society · doi:10.1021/ja072871f · Cited by 499
Hydrogen and Methane Adsorption in Metal−Organic Frameworks: A High-Pressure Volumetric Study
Zhou, W., Wu, H., Hartman, M. R., & Yildirim, T. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp074889i · Cited by 497
Chen, B., Zhao, X., Putkham, A., Hong, K., Lobkovsky, E. B., Hurtado, E. J., Fletcher, A. J., & Thomas, K. M. (2008) · Journal of the American Chemical Society · doi:10.1021/ja710144k · Cited by 479
Seayad, A. M., & Antonelli, D. M. (2004) · Advanced Materials · doi:10.1002/adma.200306557 · Cited by 468
Tailoring Microporosity in Covalent Organic Frameworks
Tilford, R. W., Mugavero, S. J. I., Pellechia, P. J., & Lavigne, J. J. (2008) · Advanced Materials · doi:10.1002/adma.200800030 · Cited by 456
Skoulidas, A. I., & Sholl, D. S. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp051771y · Cited by 455
Nielson, K. D., van Duin, A. C. T., Oxgaard, J., Deng, W.-Q., & Goddard, W. A. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp046244d · Cited by 454
Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes
Darkrim, F., & Levesque, D. (1998) · The Journal of Chemical Physics · doi:10.1063/1.477109 · Cited by 450
Hydrogen Uptake in Boron Nitride Nanotubes at Room Temperature
Ma, R., Bando, Y., Zhu, H., Sato, T., Xu, C., & Wu, D. (2002) · Journal of the American Chemical Society · doi:10.1021/ja026030e · Cited by 440
Reticular Synthesis of Covalent Organic Borosilicate Frameworks
Hunt, J. R., Doonan, C. J., LeVangie, J. D., Côté, A. P., & Yaghi, O. M. (2008) · Journal of the American Chemical Society · doi:10.1021/ja805064f · Cited by 433
Role of Exposed Metal Sites in Hydrogen Storage in MOFs
Vitillo, J. G., Regli, L., Chavan, S., Ricchiardi, G., Spoto, G., Dietzel, P. D. C., Bordiga, S., & Zecchina, A. (2008) · Journal of the American Chemical Society · doi:10.1021/ja8007159 · Cited by 423
Observation of Cu2+–H2 Interactions in a Fully Desolvated Sodalite‐Type Metal–Organic Framework
Dincă, M., Han, W. S., Liu, Y., Dailly, A., Brown, C. M., & Long, J. R. (2007) · Angewandte Chemie International Edition · doi:10.1002/anie.200604362 · Cited by 414
Adsorption of Gases in Metal Organic Materials: Comparison of Simulations and Experiments
Garberoglio, G., Skoulidas, A. I., & Johnson, J. K. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp050948l · Cited by 389
Schröder, F., Esken, D., Cokoja, M., van den Berg, M. W. E., Lebedev, O. I., Van Tendeloo, G., Walaszek, B., Buntkowsky, G., Limbach, H.-H., Chaudret, B., et al. (2008) · Journal of the American Chemical Society · doi:10.1021/ja078231u · Cited by 372
Molecular Simulation of Adsorption and Diffusion of Hydrogen in Metal−Organic Frameworks
Yang, Q., & Zhong, C. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp051903n · Cited by 344
Deng, W.-Q., Xu, X., & Goddard, W. A. (2004) · Physical Review Letters · doi:10.1103/physrevlett.92.166103 · Cited by 337
Exceptional Negative Thermal Expansion in Isoreticular Metal–Organic Frameworks
Dubbeldam, D., Walton, K. S., Ellis, D. E., & Snurr, R. Q. (2007) · Angewandte Chemie International Edition · doi:10.1002/anie.200700218 · Cited by 331
Hydrogen Physisorption in Metal–Organic Porous Crystals
Panella, B., & Hirscher, M. (2005) · Advanced Materials · doi:10.1002/adma.200400946 · Cited by 329
Hydrogen storage in sonicated carbon materials
Hirscher, M., Becher, M., Haluska, M., Dettlaff-Weglikowska, U., Quintel, A., Duesberg, G. S., Choi, Y.-M., Downes, P., Hulman, M., Roth, S., et al. (2001) · Applied Physics A Materials Science & Processing · doi:10.1007/s003390100816 · Cited by 316
Rowsell, J. L. C., Eckert, J., & Yaghi, O. M. (2005) · Journal of the American Chemical Society · doi:10.1021/ja0542690 · Cited by 294
Hydrogen storage in metal–organic frameworks
Lin, X., Jia, J., Hubberstey, P., Schröder, M., & Champness, N. R. (2007) · CrystEngComm · doi:10.1039/b706207a · Cited by 290
Synthesis and Hydrogen Sorption Properties of Carborane Based Metal−Organic Framework Materials
Farha, O. K., Spokoyny, A. M., Mulfort, K. L., Hawthorne, M. F., Mirkin, C. A., & Hupp, J. T. (2007) · Journal of the American Chemical Society · doi:10.1021/ja076167a · Cited by 289
Liu, J., Culp, J. T., Natesakhawat, S., Bockrath, B. C., Zande, B., Sankar, S. G., Garberoglio, G., & Johnson, J. K. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp071449i · Cited by 285
Direct Observation of Hydrogen Adsorption Sites and Nanocage Formation in Metal-Organic Frameworks
Yildirim, T., & Hartman, M. (2005) · Physical Review Letters · doi:10.1103/physrevlett.95.215504 · Cited by 282
Klontzas, E., Mavrandonakis, A., Tylianakis, E., & Froudakis, G. E. (2008) · Nano Letters · doi:10.1021/nl072941g · Cited by 273
Gibbsian Surface Excess for Gas AdsorptionRevisited
Sircar, S. (1999) · Industrial & Engineering Chemistry Research · doi:10.1021/ie9900871 · Cited by 264
Hydrogen Adsorption in Nanoporous Nickel(II) Phosphates
Forster, P. M., Eckert, J., Chang, J.-S., Park, S.-E., Férey, G., & Cheetham, A. K. (2003) · Journal of the American Chemical Society · doi:10.1021/ja028341v · Cited by 263
ReaxFFMgH Reactive Force Field for Magnesium Hydride Systems
Cheung, S., Deng, W.-Q., van Duin, A. C. T., & Goddard, W. A. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp0460184 · Cited by 262
A critical note on density functional theory studies on rare-gas dimers
van Mourik, T., & Gdanitz, R. J. (2002) · The Journal of Chemical Physics · doi:10.1063/1.1476010 · Cited by 251
Li-decorated metal–organic framework 5: A route to achieving a suitable hydrogen storage medium
Blomqvist, A., Araújo, C. M., Srepusharawoot, P., & Ahuja, R. (2007) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.0708603104 · Cited by 248
Adhesion and nonwetting-wetting transition in theAl/α−Al2O3interface
Zhang, Q., Çaǧın, T., van Duin, A., Goddard, W. A., Qi, Y., & Hector, L. G. (2004) · Physical Review B · doi:10.1103/physrevb.69.045423 · Cited by 224
Improved Designs of Metal–Organic Frameworks for Hydrogen Storage
Han, S. S., Deng, W., & Goddard, W. A. (2007) · Angewandte Chemie International Edition · doi:10.1002/anie.200700303 · Cited by 223
Self-citationThe potential of organic polymer-based hydrogen storage materials
Budd, P. M., Butler, A., Selbie, J., Mahmood, K., McKeown, N. B., Ghanem, B., Msayib, K., Book, D., & Walton, A. (2007) · Physical Chemistry Chemical Physics · doi:10.1039/b618053a · Cited by 218
Kaye, S. S., & Long, J. R. (2008) · Journal of the American Chemical Society · doi:10.1021/ja7102108 · Cited by 216
Surface Diffusion of Hydrogen on Carbon
Robell, A. J., Ballou, E. V., & Boudart, M. (1964) · The Journal of Physical Chemistry · doi:10.1021/j100792a003 · Cited by 216
Thermal conductivity of metal-organic framework 5 (MOF-5): Part I. Molecular dynamics simulations
Huang, B. L., McGaughey, A. J. H., & Kaviany, M. (2007) · International Journal of Heat and Mass Transfer · doi:10.1016/j.ijheatmasstransfer.2006.10.002 · Cited by 216
Molecular Dynamics Simulation of Benzene Diffusion in MOF‐5: Importance of Lattice Dynamics
Amirjalayer, S., Tafipolsky, M. A., & Schmid, R. (2006) · Angewandte Chemie International Edition · doi:10.1002/anie.200601746 · Cited by 215
Design Requirements for Metal-Organic Frameworks as Hydrogen Storage Materials
Frost, H., & Snurr, R. Q. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp076657p · Cited by 214
Yaghi, O. M. (2007) · Nature Materials · doi:10.1038/nmat1824 · Cited by 207
Michels, A., de Graaff, W., & Ten Seldam, C. A. (1960) · Physica · doi:10.1016/0031-8914(60)90029-x · Cited by 203
Hydrogen Storage in Low Silica Type X Zeolites
Li, Y., & Yang, R. T. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp0634508 · Cited by 203
Recent developments in the molecular modeling of diffusion in nanoporous materials
Dubbeldam, D., & Snurr, R. Q. (2007) · Molecular Simulation · doi:10.1080/08927020601156418 · Cited by 203
Humphrey, S. M., Chang, J., Jhung, S. H., Yoon, J. W., & Wood, P. T. (2007) · Angewandte Chemie International Edition · doi:10.1002/anie.200601627 · Cited by 202
Forster, P. M., Eckert, J., Heiken, B. D., Parise, J. B., Yoon, J. W., Jhung, S. H., Chang, J.-S., & Cheetham, A. K. (2006) · Journal of the American Chemical Society · doi:10.1021/ja0649217 · Cited by 198
Hydrogen Adsorption in an Interpenetrated Dynamic Metal−Organic Framework
Chen, B., Ma, S., Zapata, F., Lobkovsky, E. B., & Yang, J. (2006) · Inorganic Chemistry · doi:10.1021/ic060437t · Cited by 194
Metal−Organic Frameworks Provide Large Negative Thermal Expansion Behavior
Han, S. S., & Goddard, W. A. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp075389s · Cited by 189
Self-citationThe optimum average nanopore size for hydrogen storage in carbon nanoporous materials
Cabria, I., López, M. J., & Alonso, J. A. (2007) · Carbon · doi:10.1016/j.carbon.2007.08.003 · Cited by 184
Computer Simulation of the Adsorption of Light Gases in Covalent Organic Frameworks
Garberoglio, G. (2007) · Langmuir · doi:10.1021/la701736m · Cited by 178
Calibration of Pore Volume in Adsorption Experiments and Theoretical Models
Neimark, A. V., & Ravikovitch, P. I. (1997) · Langmuir · doi:10.1021/la970266s · Cited by 166
Rosenbach, N., Jobic, H., Ghoufi, A., Salles, F., Maurin, G., Bourrelly, S., Llewellyn, P. L., Devic, T., Serre, C., & Férey, G. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200801748 · Cited by 165
Greathouse, J. A., & Allendorf, M. D. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp076853w · Cited by 164
Xue, M., Ma, S., Zhao, J. W., Schaffino, R. M., Zhu, G.-S., Lobkovsky, E. B., Qiu, S.-L., & Chen, B. (2008) · Inorganic Chemistry · doi:10.1021/ic800854y · Cited by 156
Han, S. S., & Lee, H. M. (2004) · Carbon · doi:10.1016/j.carbon.2004.04.025 · Cited by 142
Self-citationDesorption Studies of Hydrogen in Metal–Organic Frameworks
Panella, B., Hönes, K., Müller, U., Trukhan, N. N., Schubert, M. M., Pütter, H., & Hirscher, M. (2008) · Angewandte Chemie International Edition · doi:10.1002/anie.200704053 · Cited by 126
Multi-paradigm multi-scale simulations for fuel cell catalysts and membranes
Goddard, W. A., Merinov, B. V., van Duin, A. C. T., Jacob, T., Blanco, M., Molinero, V., Jang, S. S., & Jang, Y. H. (2006) · Molecular Simulation · doi:10.1080/08927020600599709 · Cited by 126
Ab initio parametrized MM3 force field for the metal‐organic framework MOF‐5
Tafipolsky, M. A., Amirjalayer, S., & Schmid, R. (2007) · Journal of Computational Chemistry · doi:10.1002/jcc.20648 · Cited by 126
Ludwig, J., Vlachos, D. G., van Duin, A. C. T., et al. (2006) · The Journal of Physical Chemistry B · doi:10.1021/jp0561064 · Cited by 124
Kinetics and Mechanistic Model for Hydrogen Spillover on Bridged Metal−Organic Frameworks
Li, Y., Yang, F. H., & Yang, R. T. (2007) · The Journal of Physical Chemistry C · doi:10.1021/jp065367q · Cited by 115
Quantum Sieving Effect of Three-Dimensional Cu-Based Organic Framework for H2 and D2
Noguchi, D., Tanaka, H., Kondo, A., Kajiro, H., Noguchi, H., Ohba, T., Kanoh, H., & Kaneko, K. (2008) · Journal of the American Chemical Society · doi:10.1021/ja077469f · Cited by 113
Non-hydride systems of the main group elements as hydrogen storage materials
Langmi, H. W., & McGrady, G. S. (2006) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2006.09.009 · Cited by 110
Adsorption and Diffusion of Hydrogen in a New Metal−Organic Framework Material: [Zn(bdc)(ted)0.5]
Liu, J., Lee, J. Y., Pan, L., Obermyer, R. T., Simizu, S., Zande, B., Li, J., Sankar, S. G., & Johnson, J. K. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp710011b · Cited by 97
Is catenation beneficial for hydrogen storage in metal–organic frameworks?
Ryan, P., Broadbelt, L. J., & Snurr, R. Q. (2008) · Chemical Communications · doi:10.1039/b804343d · Cited by 93
Enhanced Hydrogen Uptake and the Electronic Structure of Lithium-Doped Metal−Organic Frameworks
Dalach, P., Frost, H., Snurr, R. Q., & Ellis, D. E. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp801008d · Cited by 81
Han, S. S., Kang, J. K., Lee, H. M., van Duin, A. C. T., & Goddard, W. A. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1999628 · Cited by 78
Self-citationKeskın, S., Liu, J., Johnson, J. K., & Sholl, D. S. (2008) · Langmuir · doi:10.1021/la800486f · Cited by 72
Understanding the mechanism of hydrogen adsorption into metal organic frameworks
Lee, T. B., Kim, D., Jung, D. H., Choi, S. B., Yoon, J., Kim, J., Choi, K., & Choi, S. (2006) · Catalysis Today · doi:10.1016/j.cattod.2006.09.030 · Cited by 70
Comparison of molecular simulation of adsorption with experiment
Myers, A. L., Calles, J. A., & Calleja, G. (1997) · Adsorption · doi:10.1007/bf01650234 · Cited by 68
New isoreticular metal-organic framework materials for high hydrogen storage capacity
Sagara, T., Ortony, J. H., & Ganz, E. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2133734 · Cited by 67
Efficient Hydrogen Sorption in 8-Connected MOFs Based on Trinuclear Pinwheel Motifs
Chun, H., Jung, H., Koo, G., Jeong, H., & Kim, D. (2008) · Inorganic Chemistry · doi:10.1021/ic800274w · Cited by 63
Han, S. S., Kang, J. K., Lee, H. M., van Duin, A. C. T., & Goddard, W. A. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1999629 · Cited by 62
Self-citationLochan, R. C., Khaliullin, R. Z., & Head‐Gordon, M. (2008) · Inorganic Chemistry · doi:10.1021/ic701625g · Cited by 50
Metallization of fluid hydrogen
Nellis, W. J., Louis, A. A., & Ashcroft, N. W. (1998) · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · doi:10.1098/rsta.1998.0153 · Cited by 46
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Metadata
- Authors
- Han, S. S., Mendoza-Cortés, J. L., & Goddard III, W. A.
- Venue
- Chemical Society Reviews
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2009
- Volume
- 38
- Issue
- 5
- Pages
- 1460
- ISSN
- 0306-0012 (ISSN-L)
- 1460-4744
- OpenAlex
- W2142681205
- Cited by
- 594
- References
- 150
- FWCI
- 0.67
- Type
- journal article
- Language
- en
- Open access
- closed
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Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.