Energy Focus: Empirical equations identify metal–organic frameworks with unprecedented hydrogen-storage capacity
نویسندگان
چکیده
منابع مشابه
Hydrogen storage in microporous metal-organic frameworks.
Metal-organic framework-5 (MOF-5) of composition Zn4O(BDC)3 (BDC = 1,4-benzenedicarboxylate) with a cubic three-dimensional extended porous structure adsorbed hydrogen up to 4.5 weight percent (17.2 hydrogen molecules per formula unit) at 78 kelvin and 1.0 weight percent at room temperature and pressure of 20 bar. Inelastic neutron scattering spectroscopy of the rotational transitions of the ad...
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We determine the saturation storage density for hydrogen on several metal−organic framework (MOF) and covalent−organic framework (COF) materials by spillover. We use density functional theory on periodic frameworks to achieve reliable and accurate predictions for these materials. We find that one hydrogen can be stored at each C atom of the linker, and an additional H for each CO2 group. For IR...
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Quick on the uptake: A multiscale theoretical method predicts that the gravimetric adsorption capacities of H(2) in Li-doped covalent organic frameworks based on the building blocks shown (Li violet, H white, B pink, C green, O red, Si yellow) can reach nearly 7 % at T=298 K and p=100 bar, suggesting that these Li-doped materials are promising adsorbents for hydrogen storage.
متن کاملCalculation of hydrogen storage capacity of metal-organic and covalent-organic frameworks by spillover.
We have used accurate ab initio quantum chemistry calculations together with a simple model to study the hydrogen storage capacity of metal-organic and covalent-organic frameworks by spillover. Recent experiments by Tsao et al. [J. Am. Chem. Soc. 131, 1404 (2009)] {based on an earlier work by Li and Yang [J. Am. Chem. Soc. 128, 8136 (2006)]} have found that IRMOF-8 with bridged Pt catalysts can...
متن کاملIncorporating magnesium and calcium cations in porous organic frameworks for high-capacity hydrogen storage.
We propose incorporating a bi-functional group consisting of magnesium or calcium cations and a 1,2,4,5-benzenetetroxide anion (C6H2O4(4-)) in porous materials to enhance the hydrogen storage capacity. The C6H2O4M2 bifunctional group is highly stable and polarized, and each group provides 18 (M = Mg) or 22 (M = Ca) binding sites for hydrogen molecules with an average binding energy of ca. 10 kJ...
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ژورنال
عنوان ژورنال: MRS Bulletin
سال: 2020
ISSN: 0883-7694,1938-1425
DOI: 10.1557/mrs.2020.173