New materials capable of storing hydrogen at high gravimetric and volumetric densities are required if hydrogen is to be widely employed as a clean alternative to hydrocarbon fuels in cars and other mobile applications. With exceptionally high surface areas and chemically-tunable structures, microporous metal–organic frameworks have recently emerged as some of the most promising candidate materials. In this critical review we provide an overview of the current status of hydrogen storage within such compounds. Particular emphasis is given to the relationships between structural features and the enthalpy of hydrogen adsorption, spectroscopic methods for probing framework–H2 interactions, and strategies for improving storage capacity (188 references).

/pdf/hydrogen-storage-in-metal-organic-frameworks-9ols7xj8jh.pdf

Hydrogen storage in metal–organic frameworks

Metal-organic frameworks--a class of porous hybrid materials built from metal ions and organic bridges--have recently shown great promise for a wide variety of applications. The large choice of building blocks means that the structures and pore characteristics of the metal-organic frameworks can be tuned relatively easily. However, despite much research, it remains challenging to prepare frameworks specifically tailored for particular applications. Here, we have used computational modelling to design and predictively characterize a metal-organic framework (NU-100) with a particularly high surface area. Subsequent experimental synthesis yielded a material, matching the calculated structure, with a high BET surface area (6,143 m(2) g(-1)). Furthermore, sorption measurements revealed that the material had high storage capacities for hydrogen (164 mg g(-1)) and carbon dioxide (2,315 mg g(-1))--gases of high importance in the contexts of clean energy and climate alteration, respectively--in excellent agreement with predictions from modelling.

De novo synthesis of a metal–organic framework material featuring ultrahigh surface area and gas storage capacities

Review and analysis of molecular simulations of methane, hydrogen, and acetylene storage in metal-organic frameworks.

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).

/pdf/recent-advances-on-simulation-and-theory-of-hydrogen-storage-41tcuubuwj.pdf

Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

Recent decades have witnessed the explosive emergence of metal organic frameworks (MOFs) as functional ultrahigh surface area materials. Categorized as an intriguing class of hybrid materials, MOFs exhibit infinite crystalline lattices with inorganic vertices and molecular-scale organic linkers. Fortunately, the large internal surface areas and overall pore volumes, adjustable pore sizes, ultralow densities, and tunable framework–adsorbate interaction by ligand functionalization and metal choice, enable MOFs to be promising materials for wide applications. In particular, these remarkable properties render MOFs potential hydrogen storage materials. By virtue of their exceptionally high surface areas, unparalleled tenability and structural diversity, MOFs have become a hotspot of research within the scientific community. This paper reviews the different methods used for the synthesis of MOFs, the relationship between structural features and hydrogen adsorption, the strategies for hydrogen uptake improvement as well as the molecular simulation.

Hydrogen Storage in Metal-Organic Frameworks

MnBi crystallizes in a NiAs-type hexagonal crystal structure, exhibits a high uniaxial anisotropy, and is potentially useful as a permanent magnet material We have examined the effect of partial substitution of Bi with rare earth elements on the magnetic properties of MnBi MnBi1−xRx (R=Nd, Dy) were prepared by mechanically alloying powders of the constituent elements at liquid nitrogen temperature followed by heat treatment X-ray diffraction and magnetic measurements were performed on powder samples to characterize the samples We found that in MnBi1−xNdx, coercivity (at room temperature) increases from 07 kOe to 66 kOe for x=00 and 03, respectively In MnBi1−xDyx the coercivity increases from 07 kOe to 79 kOe for x=00 and 03 The increase in coercivity may be in part due to the increase in the crystal field anisotropy as Nd or Dy is introduced and in part due to the finer particle size A magnet made from MnBi shows coercivity of ∼17 kOe A very fine particle size is considered to be the reason for this high coercivity

Magnetic properties of MnBi1−xRx (R=rare earth) systems

The magnetism of LaCo13‐type alloys such as LaCo13, PrCo13−xSix, etc., has recently received considerable attention as potentially useful magnetic materials. The present study is concerned with RCo13−xSix where R=La, Pr, Nd, Gd or Dy.

Magnetic characteristics of RCo13−xSix alloys (R=La, Pr, Nd, Gd, and Dy)

FePt (for 40–60 at. % Fe) exhibits an order–disorder transformation. The disordered phase is face centered cubic and magnetically soft while the ordered phase is tetragonal and shows high magnetic anisotropy. Since the changes in volume between the two phases are small, it is easy for the soft and hard phases to coexist in a uniform manner. Thus, we have an ideal system with which to investigate the basic features of exchange coupled magnets. Bulk Fe0.6Pt0.4 exhibits reasonably large permanent magnetic properties with a maximum energy product of ∼15 MG Oe (120 kJ/m3) without the need for special processes to promote grain alignment. The high energy product is partially a result of the high ratio of remanence to the saturation induction which amounts to 0.68 as opposed to the ratio of 0.5 for an assembly of randomly oriented uniaxial magnets. This enhanced remanence is predicted by the exchange-spring magnet model for a mixture of cubic and uniaxial phases. In order to verify that the high remanence of the...

Exchange coupling in FePt permanent magnets

We have used grand canonical Monte Carlo simulations to calculate the adsorption isotherms for H2, CH4, Xe and CF4 in Zn(tbip), a metal organic framework material having narrow 1D pores. Simulation...

One-dimensional adsorption and diffusion in Zn(tbip)

Magnetic and mechanical properties of Fe60Pt40, Fe60.5Pt39.5 and (Fe1−xCox)60.5Pt39.5 bulk alloys prepared by a number of processing techniques have been examined. Processing techniques include induction melting, mechanical milling (at ∼77 K), hot and cold work, and melt extraction. Magnetic properties were determined in the temperature range from 300 to 1100 K using a vibrating sample magnetometer. Melt extracted Fe60.5P39.5 sample appeared to be fully dense and the magnetic properties found to be 4πMs (at 1.5 T)∼1.08 T, Hc∼270.6 kA/m, and (BH)max∼55.7 kJ/m3. Freezer milled Fe60.5Pt39.5 sample (loose powder) showed a saturation induction of 1.33 T, and coercivity of 270.6 kA/m at room temperature. Curie temperature for this sample is found to be 450 °C. For the Fe45.37Co15.13Pt39.5 (loose powder) sample, coercivity increases to 318 kA/m and the Curie temperature increases to 540 °C. Tensile strength was measured for selected samples. It is found that Fe–Pt and (Fe,Co)–Pt magnets are about 5–10 times mech...

Magnetic and mechanical properties of (Fe, Co)–Pt bulk alloys prepared through various processing techniques

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