Molecular modelling and machine learning for high-throughput screening of metal-organic frameworks for hydrogen storage

References

• Hydrogen Production: Natural Gas Reforming. [cited 2018 Dec 17]. Available from: https://www.energy.gov/eere/fuelcells/hydrogen-production-natural-gas-reforming
   Google Scholar
• Chen S, Takata T, Domen K. Particulate photocatalysts for overall water splitting. Nat Rev Mater. 2017;2:17050. doi: 10.1038/natrevmats.2017.50
   Web of Science ®Google Scholar
• Kudo A, Miseki Y. Heterogeneous photocatalyst materials for water splitting. Chem Soc Rev 2009;38:253–278. doi: 10.1039/B800489G
   PubMed Web of Science ®Google Scholar
• Maeda K, Domen K. Photocatalytic water splitting: recent progress and future challenges. J Phys Chem Lett. 2010;1:2655–2661. doi: 10.1021/jz1007966
   Web of Science ®Google Scholar
• Ni M, Leung MK, Leung DY, et al. A review and recent developments in photocatalytic water-splitting using TiO2 for hydrogen production. Renew Sustain Ener Rev. 2007;11:401–425. doi: 10.1016/j.rser.2005.01.009
   Web of Science ®Google Scholar
• Takanabe K. Photocatalytic water splitting: quantitative approaches toward photocatalyst by design. ACS Catal. 2017;7:8006–8022. doi: 10.1021/acscatal.7b02662
   Web of Science ®Google Scholar
• NREL Using Natural Gas for Vehicles: Comparing Three Technologies. [cited 2018 Dec 18]. Available from: https://www.nrel.gov/docs/fy16osti/64267.pdf
   Google Scholar
• Adolf J, Balzer CH, Louis J, et al. Energy of the future?: Sustainable mobility through fuel cells and H2; shell hydrogen study. [cited 2019 Feb 15]. Available from: https://epub.wupperinst.org/frontdoor/index/index/docId/6786
   Google Scholar
• GM. Honda to Set up Joint fuel cell system production in Michigan. Fuel Cells Bull. 2017;2017:8–9.
   Google Scholar
• Maruko M. Tokyo's hydrogen mission starts now. [cited 2018 Dec 18]. Available from: https://www.japantimes.co.jp/news/2015/01/26/reference/tokyos-hydrogen-mission-starts-now/#.XBlYPmhKiM_
   Google Scholar
• Power P. Plug power announces expanded collaboration with Walmart. [cited 2018 Dec 18]. Available from: https://www.ir.plugpower.com/Press-Releases/Press-Release-Details/2017/Plug-Power-Announces-Expanded-Collaboration-With-Walmart/default.aspx
   Google Scholar
• Lippert JT. Shell among giants betting $10.7 billion on hydrogen. [cited 2018 Dec 18]. Available from: https://www.bloomberg.com/news/articles/2017-01-17/toyota-shell-among-auto-and-oil-giants-forming-hydrogen-council
   Google Scholar
• Target Explanation Document: Onboard Hydrogen Storage for Light-Duty Fuel Cell Vehicles. [cited 2018 Dec 17]. Available from: https://www.energy.gov/sites/prod/files/2017/05/f34/fcto_targets_onboard_hydro_storage_explanation.pdf
   Google Scholar
• DOE Technical Targets for Onboard Hydrogen Storage for Light-Duty Vehicles, et al. [cited 2018 Dec 17]. Available from: https://www.energy.gov/eere/fuelcells/doe-technical-targets-onboard-hydrogen-storage-light-duty-vehicles
   Google Scholar
• Jena P. Materials for hydrogen storage: past, present, and future. J Phys Chem Lett. 2011;2:206–211. doi: 10.1021/jz1015372
   Web of Science ®Google Scholar
• Suh MP, Park HJ, Prasad TK, et al. Hydrogen storage in metal–organic frameworks. Chem Rev. 2012;112:782–835. doi: 10.1021/cr200274s
   PubMed Web of Science ®Google Scholar
• Sculley J, Yuan D, Zhou H-C. The current status of hydrogen storage in metal–organic frameworks—updated. Energy Environ Sci. 2011;4:2721–2735. doi: 10.1039/c1ee01240a
   Web of Science ®Google Scholar
• Han SS, Mendoza-Cortés JL, Goddard III WA. Recent advances on simulation and Theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks. Chem Soc Rev. 2009;38:1460–1476. doi: 10.1039/b802430h
   PubMed Web of Science ®Google Scholar
• Wang L, Yang RT. New Sorbents for hydrogen storage by hydrogen spillover–a review. Energy Environ Sci. 2008;1:268–279. doi: 10.1039/b807957a
   Web of Science ®Google Scholar
• Getman RB, Bae Y-S, Wilmer CE, et al. Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal–organic frameworks. Chem Rev. 2012;112:703–723. doi: 10.1021/cr200217c
   PubMed Web of Science ®Google Scholar
• Niaz S, Manzoor T, Pandith AH. Hydrogen storage: materials, methods and perspectives. Renew Sustain Ener Rev. 2015;50:457–469. doi: 10.1016/j.rser.2015.05.011
   Web of Science ®Google Scholar
• Langmi HW, Ren J, North B, et al. Hydrogen storage in metal-organic frameworks: a review. Electrochim Acta. 2014;128:368–392. doi: 10.1016/j.electacta.2013.10.190
   Web of Science ®Google Scholar
• Sun Y, Wang L, Amer WA, et al. Hydrogen storage in metal-organic frameworks. J Inorg Organomet Polym Mater. 2013;23:270–285. doi: 10.1007/s10904-012-9779-4
   Web of Science ®Google Scholar
• Basdogan Y, Keskin S. Simulation and modelling of MOFs for hydrogen storage. Cryst Eng Comm. 2015;17:261–275. doi: 10.1039/C4CE01711K
   Google Scholar
• Schlapbach L, Züttel A. Hydrogen-storage materials for mobile applications. In Materials for sustainable energy: a collection of peer-reviewed research and review articles from nature publishing group. World Scientific; 2011. p. 265–270.
   Google Scholar
• Darkrim FL, Malbrunot P, Tartaglia G. Review of hydrogen storage by adsorption in carbon nanotubes. Int J Hydrogen Energy. 2002;27:193–202. doi: 10.1016/S0360-3199(01)00103-3
   Web of Science ®Google Scholar
• Durbin D, Malardier-Jugroot C. Review of hydrogen storage techniques for on Board vehicle applications. Int J Hydrogen Energy. 2013;38:14595–14617. doi: 10.1016/j.ijhydene.2013.07.058
   Web of Science ®Google Scholar
• Ren J, Musyoka NM, Langmi HW, et al. Current research trends and perspectives on materials-based hydrogen storage solutions: a critical review. Int J Hydrogen Energy. 2017;42:289–311. doi: 10.1016/j.ijhydene.2016.11.195
   Web of Science ®Google Scholar
• Schneemann A, White JL, Kang S, et al. Nanostructured metal hydrides for hydrogen storage. Chem Rev. 2018;118:10775–10839. doi: 10.1021/acs.chemrev.8b00313
   PubMed Web of Science ®Google Scholar
• Panella B, Hirscher M. Hydrogen physisorption in metal–organic porous crystals. Adv Mater. 2005;17:538–541. doi: 10.1002/adma.200400946
   Web of Science ®Google Scholar
• Kitagawa S. Metal–organic frameworks (MOFs). Chem Soc Rev. 2014;43:5415–5418. doi: 10.1039/C4CS90059F
   PubMed Web of Science ®Google Scholar
• Moghadam PZ, Li A, Wiggin SB, et al. Development of a cambridge structural database subset: a collection of metal–organic frameworks for past, present, and future. Chem Mater. 2017;29:2618–2625. doi: 10.1021/acs.chemmater.7b00441
   Web of Science ®Google Scholar
• Wilmer CE, Leaf M, Lee CY, et al. Large-scale screening of hypothetical metal–organic frameworks. Nat Chem. 2012;4:83–89. doi: 10.1038/nchem.1192
   Web of Science ®Google Scholar
• Colón YJ, Gomez-Gualdron DA, Snurr RQ, et al. Automated construction of metal–organic frameworks and their Evaluation for energy-related applications. Cryst Growth Des. 2017;17:5801–5810. doi: 10.1021/acs.cgd.7b00848
   Web of Science ®Google Scholar
• Fernandez M, Boyd PG, Daff TD, et al. Rapid and accurate machine learning Recognition of high performing metal organic frameworks for Co2 capture. J Phys Chem Lett. 2014;5:3056–3060. doi: 10.1021/jz501331m
   PubMed Web of Science ®Google Scholar
• Lin L-C, Berger AH, Martin RL, et al. In silico screening of carbon-capture materials. Nat Mater. 2012;11:633. doi: 10.1038/nmat3336
   PubMed Web of Science ®Google Scholar
• Li H, Wang K, Sun Y, et al. Recent advances in gas storage and separation using metal–organic frameworks. Mater Today. 2018;21:108–121. doi: 10.1016/j.mattod.2017.07.006
   Web of Science ®Google Scholar
• Li J-R, Sculley J, Zhou H-C. Metal–organic frameworks for separations. Chem Rev. 2011;112:869–932. doi: 10.1021/cr200190s
   PubMed Web of Science ®Google Scholar
• Lee J, Farha OK, Roberts J, et al. Metal–organic framework materials as catalysts. Chem Soc Rev. 2009;38:1450–1459. doi: 10.1039/b807080f
   PubMed Web of Science ®Google Scholar
• Yu J, Xie L-H, Li J-R, et al. CO2 capture and separations using MOFs: computational and experimental studies. Chem Rev. 2017;117:9674–9754. doi: 10.1021/acs.chemrev.6b00626
   PubMed Web of Science ®Google Scholar
• Kreno LE, Leong K, Farha OK, et al. Metal–organic framework materials as chemical Sensors. Chem Rev. 2012;112:1105–1125. doi: 10.1021/cr200324t
   PubMed Web of Science ®Google Scholar
• Zhang Y, Yuan S, Day G, et al. Luminescent Sensors based on metal-organic frameworks. Coord Chem Rev. 2018;354:28–45. doi: 10.1016/j.ccr.2017.06.007
   Web of Science ®Google Scholar
• Allendorf MD, Hulvey Z, Gennett T, et al. An Assessment of strategies for the development of solid-state adsorbents for vehicular hydrogen storage. Energy Environ Sci. 2018;11:2784–2812. doi: 10.1039/C8EE01085D
   Web of Science ®Google Scholar
• Colón YJ, Snurr RQ. High-throughput computational screening of metal–organic frameworks. Chem Soc Rev. 2014;43:5735–5749. doi: 10.1039/C4CS00070F
   PubMed Web of Science ®Google Scholar
• Simon CM, Mercado R, Schnell SK, et al. What are the best materials to separate a xenon/krypton mixture? Chem Mater. 2015;27:4459–4475. doi: 10.1021/acs.chemmater.5b01475
   Web of Science ®Google Scholar
• Fernandez M, Barnard AS. Geometrical properties can predict CO2 and N2 adsorption performance of metal–organic frameworks (MOFs) at low pressure. ACS Comb Sci. 2016;18:243–252. doi: 10.1021/acscombsci.5b00188
   PubMed Web of Science ®Google Scholar
• Fernandez M, Woo TK, Wilmer CE, et al. Large-scale quantitative structure–property relationship (QSPR) analysis of methane storage in metal–organic frameworks. J Phys Chem C. 2013;117:7681–7689. doi: 10.1021/jp4006422
   Web of Science ®Google Scholar
• Chung YG, Gómez-Gualdrón DA, Li P, et al. In silico discovery of metal-organic frameworks for precombustion CO2 capture using a genetic algorithm. Sci Adv. 2016;2:e1600909. doi: 10.1126/sciadv.1600909
   PubMed Web of Science ®Google Scholar
• Bobbitt NS, Chen J, Snurr RQ. High-throughput screening of metal–organic frameworks for hydrogen storage at cryogenic temperature. J Phys Chem C. 2016;120:27328–27341. doi: 10.1021/acs.jpcc.6b08729
   Web of Science ®Google Scholar
• Gómez-Gualdrón DA, Colón YJ, Zhang X, et al. Evaluating topologically diverse metal–organic frameworks for cryo-adsorbed hydrogen storage. Energy Environ Sci. 2016;9:3279–3289. doi: 10.1039/C6EE02104B
   Web of Science ®Google Scholar
• Ahmed A, Liu Y, Purewal J, et al. Balancing gravimetric and volumetric hydrogen density in MOFs. Energy Environ Sci. 2017;10:2459–2471. doi: 10.1039/C7EE02477K
   Web of Science ®Google Scholar
• Chung YG, Camp J, Haranczyk M, et al. Computation-ready, experimental metal–organic frameworks: A tool to enable high-throughput screening of nanoporous crystals. Chem Mater. 2014;26:6185–6192. doi: 10.1021/cm502594j
   Web of Science ®Google Scholar
• Goldsmith J, Wong-Foy AG, Cafarella MJ, et al. Theoretical limits of hydrogen storage in metal–organic frameworks: opportunities and trade-offs. Chem Mater. 2013;25:3373–3382. doi: 10.1021/cm401978e
   Web of Science ®Google Scholar
• Panella B, Hirscher M, Roth S. Hydrogen adsorption in different carbon Nanostructures. Carbon. 2005;43:2209–2214. doi: 10.1016/j.carbon.2005.03.037
   Web of Science ®Google Scholar
• Michels A, De Graaff W, Ten Seldam C. Virial coefficients of hydrogen and deuterium at temperatures between− 175°C and + 150°C. Conclusions from the second virial coefficient with regards to the intermolecular potential. Physica. 1960;26:393–408. doi: 10.1016/0031-8914(60)90029-X
   Google Scholar
• Fischer M, Hoffmann F, Fröba M. Preferred hydrogen adsorption sites in various MOFs—a comparative computational study. Chem Phys Chem. 2009;10:2647–2657. doi: 10.1002/cphc.200900459
   Google Scholar
• Thornton AW, Simon CM, Kim J, et al. Materials Genome in action: identifying the performance limits of physical hydrogen storage. Chem Mater. 2017;29:2844–2854. doi: 10.1021/acs.chemmater.6b04933
   PubMed Web of Science ®Google Scholar
• Boyd PG, Lee Y, Smit B. Computational development of the nanoporous materials genome. Nat Rev Mater. 2017;2:17037. doi: 10.1038/natrevmats.2017.37
   Web of Science ®Google Scholar
• Anderson G, Schweitzer B, Anderson R, et al. Attainable volumetric targets for adsorption-based hydrogen storage in porous crystals: molecular simulation and machine learning. J Phys Chem C. 2019;123:120–130. doi: 10.1021/acs.jpcc.8b09420
   Web of Science ®Google Scholar
• Getman RB, Miller JH, Wang K, et al. Metal alkoxide functionalization in metal− organic frameworks for enhanced ambient-temperature hydrogen storage. J Phys Chem C. 2011;115:2066–2075. doi: 10.1021/jp1094068
   Web of Science ®Google Scholar
• Brand SK, Colón YJ, Getman RB, et al. Design strategies for metal alkoxide functionalized metal–organic frameworks for ambient temperature hydrogen storage. Micropor Mesopor Mat. 2013;171:103–109. doi: 10.1016/j.micromeso.2012.12.020
   Web of Science ®Google Scholar
• Kaija AR, Wilmer CE. High-pressure methane adsorption in porous Lennard-Jones crystals. J Phys Chem Lett. 2018;9:4275–4281. doi: 10.1021/acs.jpclett.8b01421
   PubMed Web of Science ®Google Scholar
• Bucior BJ, Bobbitt NS, Islamoglu T, et al. Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworks. Mol Syst Des Eng. 2019;4:162–174. DOI:10.1039/C8ME00050F
   Web of Science ®Google Scholar
• Colón YJ, Fairen-Jimenez D, Wilmer CE, et al. High-throughput screening of porous crystalline materials for hydrogen storage capacity near room temperature. J Phys Chem C. 2014;118:5383–5389. doi: 10.1021/jp4122326
   Web of Science ®Google Scholar
• Ryan P, Broadbelt LJ, Snurr RQ. Is catenation beneficial for hydrogen storage in metal–organic frameworks? Chemical Communications. 2008: 4132–4134. doi: 10.1039/b804343d
   PubMed Web of Science ®Google Scholar
• Kumar AA, Jobic H, Bhatia SK. Quantum effects on adsorption and diffusion of hydrogen and deuterium in microporous materials. J Phys Chem B. 2006;110:16666–16671. doi: 10.1021/jp063034n
   PubMed Web of Science ®Google Scholar
• Liu J, Culp JT, Natesakhawat S, et al. Experimental and theoretical studies of gas adsorption in Cu3 (Btc) 2: An effective activation procedure. J Phys Chem C. 2007;111:9305–9313. doi: 10.1021/jp071449i
   Web of Science ®Google Scholar
• Wahiduzzaman M, Walther CF, Heine T. Hydrogen adsorption in metal-organic frameworks: the role of nuclear quantum effects. J Chem Phys. 2014;141:064708. doi: 10.1063/1.4892670
   PubMed Web of Science ®Google Scholar
• Guillot B, Guissani Y. Quantum effects in simulated water by the Feynman–hibbs approach. J Chem Phys. 1998;108:10162–10174. doi: 10.1063/1.476475
   Web of Science ®Google Scholar
• Darkrim F, Levesque D. Monte Carlo simulations of hydrogen adsorption in single-walled carbon nanotubes. J Chem Phys. 1998;109:4981–4984. doi: 10.1063/1.477109
   Web of Science ®Google Scholar
• Darkrim F, Aoufi A, Malbrunot P, et al. Hydrogen adsorption in the NaA zeolite: a comparison between numerical simulations and experiments. J Chem Phys. 2000;112:5991–5999. doi: 10.1063/1.481201
   Web of Science ®Google Scholar
• Buch V. Path integral simulations of mixed para-D2 and ortho-D2 clusters: the orientational effects. J Chem Phys. 1994;100:7610–7629. doi: 10.1063/1.466854
   Web of Science ®Google Scholar
• García-Holley P, Schweitzer B, Islamoglu T, et al. Benchmark study of hydrogen storage in metal–organic frameworks under temperature and pressure swing conditions. ACS Energ Lett. 2018;3:748–754. doi: 10.1021/acsenergylett.8b00154
   Web of Science ®Google Scholar
• Belof JL, Stern AC, Space B. An accurate and transferable intermolecular diatomic hydrogen potential for condensed phase simulation. J Chem Theory Comput. 2008;4:1332–1337. doi: 10.1021/ct800155q
   PubMed Web of Science ®Google Scholar
• Suepaul S, Forrest KA, Pham T, et al. Investigating the effects of linker extension on H2 sorption in the Rht-metal–organic framework Nu-111 by molecular simulations. Cryst Growth Des. 2018;18:7599–7610. doi: 10.1021/acs.cgd.8b01398
   Web of Science ®Google Scholar
• Pham T, Forrest KA, Eckert J, et al. Dramatic Effect of the electrostatic parameters on H2 sorption in an M-MOF-74 Analogue. Cryst Growth Des. 2016;16:867–874. doi: 10.1021/acs.cgd.5b01434
   Web of Science ®Google Scholar
• Franz D, Forrest KA, Pham T, et al. Accurate H2 sorption modeling in the rht-MOF NOTT-112 using explicit polarization. Cryst Growth Des. 2016;16:6024–6032. doi: 10.1021/acs.cgd.6b01058
   Web of Science ®Google Scholar
• Pham T, Forrest KA, Furukawa H, et al. High H2 sorption energetics in Zeolitic Imidazolate frameworks. J Phys Chem C. 2017;121:1723–1733. doi: 10.1021/acs.jpcc.6b11466
   Web of Science ®Google Scholar
• Pham T, Forrest KA, Mostrom M, et al. The rotational dynamics of H2 adsorbed in covalent organic frameworks. Phys Chem Chem Phys. 2017;19:13075–13082. doi: 10.1039/C7CP00924K
   PubMed Web of Science ®Google Scholar
• Pham T, Forrest KA, Franz DM, et al. Predictive models of gas sorption in a metal–organic framework with open-metal sites and small pore sizes. Phys Chemistry Chemical Phys. 2017;19:18587–18602. doi: 10.1039/C7CP02767B
   PubMed Web of Science ®Google Scholar
• Pham T, Forrest KA, Furukawa H, et al. Hydrogen adsorption in a Zeolitic Imidazolate framework with lta topology. J Phys Chem C. 2018;122:15435–15445. doi: 10.1021/acs.jpcc.8b04027
   Web of Science ®Google Scholar
• Franz DM, Dyott ZE, Forrest KA, et al. Simulations of hydrogen, carbon dioxide, and small hydrocarbon sorption in a nitrogen-rich rht-metal–organic framework. Phys Chem Chem Phys. 2018;20:1761–1777. doi: 10.1039/C7CP06885A
   PubMed Web of Science ®Google Scholar
• Kahn K, Bruice TC. Parameterization of OPLS-AA force field for the conformational analysis of macrocyclic polyketides. J Comput Chem. 2002;23:977–996. doi: 10.1002/jcc.10051
   PubMed Web of Science ®Google Scholar
• Jorgensen WL, Maxwell DS, Tirado-Rives J. Development and Testing of the OPLS All-Atom force field on conformational energetics and properties of organic Liquids. J Am Chem Soc. 1996;118:4276–4283. doi: 10.1021/ja9621760
   Web of Science ®Google Scholar
• Camp J, Stavila V, Allendorf MD, et al. Critical factors in computational characterization of hydrogen storage in metal–organic frameworks. J Phys Chem C. 2018;122:18957–18967. doi: 10.1021/acs.jpcc.8b04021
   Web of Science ®Google Scholar
• Gee JA, Sholl DS. Prediction of adsorption properties of cyclic hydrocarbons in MOFs using DFT-derived force fields. J Phys Chem C. 2015;119:16920–16926. doi: 10.1021/acs.jpcc.5b03147
   Web of Science ®Google Scholar
• Kulkarni AR, Sholl DS. Screening of copper open metal site MOFs for olefin/paraffin separations using DFT-derived force fields. J Phys Chem C. 2016;120:23044–23054. doi: 10.1021/acs.jpcc.6b07493
   Web of Science ®Google Scholar
• Gabrieli A, Sant M, Demontis P, et al. A combined energy-force fitting procedure to develop DFT-based force fields. J Phys Chem C. 2016;120:26309–26319. doi: 10.1021/acs.jpcc.6b08163
   Web of Science ®Google Scholar
• Lin L-C, Lee K, Gagliardi L, et al. Force-field development from electronic structure calculations with periodic boundary conditions: applications to gaseous adsorption and transport in metal–organic frameworks. J Chem Theory Comput. 2014;10:1477–1488. doi: 10.1021/ct500094w
   PubMed Web of Science ®Google Scholar
• Assfour B, Leoni S, Yurchenko S, et al. Hydrogen storage in Zeolite Imidazolate frameworks. A multiscale theoretical investigation. Int J Hydrogen Energy. 2011;36:6005–6013. doi: 10.1016/j.ijhydene.2011.02.044
   Web of Science ®Google Scholar
• Cao D, Lan J, Wang W, et al. Lithium-doped 3d covalent organic frameworks: high-capacity hydrogen storage materials. Angew Chem Int Edit. 2009;48:4730–4733. doi: 10.1002/anie.200900960
   PubMed Web of Science ®Google Scholar
• Peng D-Y, Robinson DB. A new two-constant equation of state. Ind Eng Chem Fund. 1976;15:59–64. doi: 10.1021/i160057a011
   Web of Science ®Google Scholar
• Prausnitz JM, Lichtenthaler RN, de Azevedo EG. Molecular thermodynamics of fluid-phase equilibria. Pearson Education; 1998.
   Google Scholar
• Linstrom PJ, Mallard WG, editors. NIST chemistry webbook, NIST standard reference database number 69. Gaithersburg (MD, 20899): National Institute of Standards and Technology; 2018.
   Google Scholar
• Zhou L, Zhou Y. Determination of compressibility factor and fugacity coefficient of hydrogen in studies of adsorptive storage. Int J Hydrogen Energy. 2001;26:597–601. doi: 10.1016/S0360-3199(00)00123-3
   Web of Science ®Google Scholar
• Dubbeldam D, Calero S, Ellis DE, et al. RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials. Mol Simul. 2016;42:81–101. doi: 10.1080/08927022.2015.1010082
   Web of Science ®Google Scholar
• Boublík T. The back equation of state for hydrogen and related Compounds. Fluid Phase Equilib. 2006;240:96–100. doi: 10.1016/j.fluid.2005.12.009
   Web of Science ®Google Scholar
• Raccuglia P, Elbert KC, Adler PD, et al. Machine-learning-assisted materials discovery using failed experiments. Nature. 2016;533:73–76. doi: 10.1038/nature17439
   PubMed Web of Science ®Google Scholar
• Howarth AJ, Liu Y, Li P, et al. Chemical, thermal and mechanical stabilities of metal–organic frameworks. Nat Rev Mater. 2016;1:15018. doi: 10.1038/natrevmats.2015.18
   Web of Science ®Google Scholar
• Howarth AJ, Peters AW, Vermeulen NA, et al. Best practices for the synthesis, activation, and characterization of metal–organic frameworks. Chem Mater. 2017;29:26–39. doi: 10.1021/acs.chemmater.6b02626
   Web of Science ®Google Scholar
• Purewal J, Liu D, Yang J, et al. Increased volumetric hydrogen uptake of MOF-5 by powder densification. Int J Hydrogen Energy. 2012;37:2723–2727. doi: 10.1016/j.ijhydene.2011.03.002
   Web of Science ®Google Scholar
• Xu C, Yang J, Veenstra M, et al. Hydrogen permeation and diffusion in densified MOF-5 pellets. Int J Hydrogen Energy. 2013;38:3268–3274. doi: 10.1016/j.ijhydene.2012.12.096
   Web of Science ®Google Scholar
• Ren J, Musyoka NM, Langmi HW, et al. A more efficient way to shape metal-organic framework (MOF) powder materials for hydrogen storage applications. Int J Hydrogen Energy. 2015;40:4617–4622. doi: 10.1016/j.ijhydene.2015.02.011
   Web of Science ®Google Scholar
• Zhang X, Jiang J. Thermal conductivity of Zeolitic Imidazolate framework-8: a molecular simulation study. J Phys Chem C. 2013;117:18441–18447. doi: 10.1021/jp405156y
   Web of Science ®Google Scholar
• Sezginel KB, Asinger PA, Babaei H, et al. Thermal transport in interpenetrated metal–organic frameworks. Chem Mater. 2018;30:2281–2286. doi: 10.1021/acs.chemmater.7b05015
   Web of Science ®Google Scholar
• Babaei H, McGaughey AJ, Wilmer CE. Effect of pore size and shape on the thermal conductivity of metal-organic frameworks. Chem Sci. 2017;8:583–589. doi: 10.1039/C6SC03704F
   PubMed Web of Science ®Google Scholar
• Babaei H, McGaughey AJ, Wilmer CE, et al. Transient mass and thermal transport during methane adsorption into the metal–organic framework HKUST-1. ACS Appl Mater Inter. 2018;10:2400–2406. doi: 10.1021/acsami.7b13605
   PubMed Web of Science ®Google Scholar
• Irwin JJ, Shoichet BK. Zinc− a free database of commercially available compounds for virtual screening. J Chem Inf Model. 2005;45:177–182. doi: 10.1021/ci049714+
   PubMed Web of Science ®Google Scholar
• Ren J, Langmi HW, North BC, et al. Review on processing of metal–organic framework (MOF) materials towards system integration for hydrogen storage. Int J Energ Res. 2015;39:607–620. doi: 10.1002/er.3255
   Web of Science ®Google Scholar