Hydrogen Storage Materials

Eckert, Juergen; Lohstroh, Wiebke

doi:10.1007/978-3-319-06656-1_8

Cited by 6 publications

(5 citation statements)

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“…While Wu et al reported the first and only NPD study of the locations of H 2 sorbed in a ZIF, this work reports the INS spectra for H 2 sorbed in such materials for the first time to the best of our knowledge. INS is a powerful spectroscopic technique that is used to gain insights into the energetics and rotational barriers for H 2 sorbed in various porous materials, including MOFs. , The INS spectra for adsorbed H 2 usually consist of a number of different peaks from transitions of the hindered H 2 rotor, where each rotational tunneling transition corresponds to H 2 sorbed at a specific site in the host. Rotational tunneling transitions at lower energies correspond to a higher barrier to rotation and therefore a stronger interaction with the material.…”

Section: Introductionmentioning

confidence: 99%

“…INS is a powerful spectroscopic technique that is used to gain insights into the energetics and rotational barriers for H 2 sorbed in various porous materials, including MOFs. 35,36 The INS spec- show the scheme for the assembly of the tetrahedral node in ZIF-68 (using Zn 2+ , 2-nitroimidazolate, and benzimidazolate) and ZIF-69 (using Zn 2+ , 2-nitroimidazolate, and 5-chlorobenzimidazolate), respectively. (c) and (d) show the orthographic c-axis view of the unit cell of ZIF-68 and ZIF-69, respectively.…”

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confidence: 99%

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High H₂ Sorption Energetics in Zeolitic Imidazolate Frameworks

et al. 2017

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A combined experimental and theoretical study of H2 sorption was carried out on two isostructural zeolitic imidazolate frameworks (ZIFs), namely ZIF-68 and ZIF-69. The former consists of Zn 2+ ions that are coordinated to two 2-nitroimidazolate and two benzimidazolate linkers in a tetrahedral fashion, while 5-chlorobenzimidazolate is used in place of benzimidazolate in the latter compound. H2 sorption measurements showed that the two ZIFs display similar isotherms and isosteric heats of adsorption (Qst). The experimental initial H2 Qst value for both ZIFs was determined to be 8.1 kJ mol −1 , which is quite high for materials that do not contain exposed metal centers. Molecular simulations of H2 sorption in ZIF-68 and ZIF-69 confirmed the similar H2 sorption properties between the two ZIFs, but also suggest that H2 sorption is slightly favored in ZIF-68. This work also presents inelastic neutron scattering (INS) spectra for H2 sorbed in ZIFs for the first time. The spectra for ZIF-68 and ZIF-69 shows a broad range of intensities starting from about 4 meV. The most favorable H2 sorption site in both ZIFs correspond to a confined region between two adjacent 2-nitroimidazolate linkers. Two-dimensional quantum rotation calculations for H2 sorbed at this site in ZIF-68 and ZIF-69 produced rotational transitions that are in accord with the lowest energy peak observed in the INS spectrum for the respective ZIFs. We found that the primary binding site for H2 in the two ZIFs generates high barriers to rotation for the adsorbed H2, which are greater than those in several metal-organic frameworks (MOFs) which possess openmetal sites. H2 sorption was also observed for both ZIFs in the vicinity of the nitro groups of the 2-nitroimidazolate linkers. This study highlights the constructive interplay of experiment and theory to elucidate critical details of the H2 sorption mechanism in these two isostructural ZIFs.

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Section: Introductionmentioning

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High H₂ Sorption Energetics in Zeolitic Imidazolate Frameworks

et al. 2017

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“…In this work, we carried out inelastic neutron scattering (INS) studies of H 2 sorbed in PCM-16. INS is an effective spectroscopic technique that is used to gain insights into the energetics for H 2 sorbed at various sorption sites in porous materials . The INS spectra for H 2 in such materials contain a number of distinct peaks from transitions of the hindered H 2 rotor, where each transition typically corresponds to H 2 sorbed at specific sorption sites in the material.…”

Section: Introductionmentioning

confidence: 99%

Inelastic Neutron Scattering and Theoretical Studies of H₂ Sorption in a Dy(III)-Based Phosphine Coordination Material

et al. 2015

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A combined inelastic neutron scattering (INS) and theoretical study of H2 sorption was performed in PCM-16, a phosphine coordination material (PCM) with the empirical formula [(CH3)2NH2][Dy2(tctpo)2(O2CH)] (tctpo = tris(p-carboxylato)triphenylphosphine oxide). INS measurements at different loadings of H2 revealed a peak occurring at low rotational tunnelling energies (ca. 5–8 meV), which corresponds to a high barrier to rotation and, therefore, a strong interaction with the host. Molecular simulations of H2 sorption in PCM-16 revealed that the H2 molecules sorbed at two main sites in the material: (1) the (CH3)2NH2 + counterions and (2) within the small pores of the framework. Two-dimensional quantum rotation calculations revealed that the peak occurring from approximately 5–8 meV in the INS spectra for PCM-16 is associated with sorption onto the (CH3)2NH2 + ions. These counterions provide for the strongest H2 sorption sites in the material, which corresponds to an isosteric heat of adsorption (Q st) value of close to 8 kJ mol–1. The calculated rotational barrier for the (CH3)2NH2 +–H2 interaction in PCM-16 (45.60 meV) is higher than those for a number of extant metal–organic frameworks (MOFs), especially those that contain open-metal sites. This study provides insights into the H2 sorption mechanism in a PCM for the first time and shows how the inclusion of counterions in porous materials is a promising method to increase the H2 sorption energetics in such materials.

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“…In material-based systems, hydrogens are adsorbed over the host system either in the atomic or molecular form via chemisorption or physisorption, respectively. Detail studies demonstrate that the target set by US-DoE for potential hydrogen storage materials can only be achieved when the H 2 adsorption takes place in a molecular fashion via a quasi-binding mechanism with intermediate binding energy lying in between the physisorbed (∼ meV) and chemisorbed (2–4 eV) states. , Earlier studies claimed that the range of this intermediate H 2 adsorption energy for storage template should lie in between 0.1 and 0.8 eV/H 2 , whereas the latest studies proposed that the optimum adsorption energy for practical applications at room temperature and moderate pressure should fall in the window of 0.1–0.2 eV/H 2 . Over the past few decades, several hydrogen storage techniques, including conventional and material-based storage methods, have been investigated.…”

Section: Introductionmentioning

confidence: 99%

A Computational Insight on the Effect of Encapsulation and Li Functionalization on Si₁₂C₁₂ Heterofullerene for H₂ Adsorption: A Strategy for Effective Hydrogen Storage

Jaiswal

Chakraborty

Sahu

2023

ACS Appl. Energy Mater.

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This article presents the hydrogen storage capacity of Ar encapsulated and Li functionalized Si 12 C 12 heterofullerene using state-ofthe-art Density Functional Theory (DFT) simulations. We find that the Li atom regioselectively prefers to bind at the top of the tetragonal sites of Ar encapsulated Si 12 C 12 heterofullerene with a maximum binding energy of 2.02 eV. Our study reveals that inert gas Ar encapsulation inside bare Si 12 C 12 provides greater stability to the heterofullerene by reducing the distortion. Hence, it provides a steady platform for Li decoration and successive H 2 adsorption. The adsorption energies of sequentially hydrogen

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Hydrogen Storage Materials

Cited by 6 publications

References 131 publications

High H₂ Sorption Energetics in Zeolitic Imidazolate Frameworks

High H₂ Sorption Energetics in Zeolitic Imidazolate Frameworks

Inelastic Neutron Scattering and Theoretical Studies of H₂ Sorption in a Dy(III)-Based Phosphine Coordination Material

A Computational Insight on the Effect of Encapsulation and Li Functionalization on Si₁₂C₁₂ Heterofullerene for H₂ Adsorption: A Strategy for Effective Hydrogen Storage

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Hydrogen Storage Materials

Cited by 6 publications

References 131 publications

High H2 Sorption Energetics in Zeolitic Imidazolate Frameworks

High H2 Sorption Energetics in Zeolitic Imidazolate Frameworks

Inelastic Neutron Scattering and Theoretical Studies of H2 Sorption in a Dy(III)-Based Phosphine Coordination Material

A Computational Insight on the Effect of Encapsulation and Li Functionalization on Si12C12 Heterofullerene for H2 Adsorption: A Strategy for Effective Hydrogen Storage

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High H₂ Sorption Energetics in Zeolitic Imidazolate Frameworks

High H₂ Sorption Energetics in Zeolitic Imidazolate Frameworks

Inelastic Neutron Scattering and Theoretical Studies of H₂ Sorption in a Dy(III)-Based Phosphine Coordination Material

A Computational Insight on the Effect of Encapsulation and Li Functionalization on Si₁₂C₁₂ Heterofullerene for H₂ Adsorption: A Strategy for Effective Hydrogen Storage