Hydrogen Physisorption on the Organic Linker in Metal Organic Frameworks:  Ab Initio Computational Study

Buda, Corneliu; Dunietz, Barry D.

doi:10.1021/jp061249r

Cited by 38 publications

(50 citation statements)

References 49 publications

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“…Information about the preferential occupation of discrete surface sites is useful for evaluating theoretical models aimed at estimating the magnitude of these interactions. [16][17][18][19][20][21][22][23][24] Inelastic neutron scattering ͑INS͒ spectroscopy is a powerful technique for studying the energetics of rotational transitions and it has already been used to characterize the localized H 2 adsorption sites in MOF-5 and related zinc carboxylates. 25 The advantages of this technique arise from the uniquely large neutron scattering cross section of 1 H and the ability of neutrons to induce nuclear spin transitions, thereby allowing observation of the rotational ⌬J =1 ͑i.e., ortho to para͒ transitions that would otherwise be forbidden.…”

Section: Introductionmentioning

confidence: 99%

Quantum dynamics of adsorbedH2in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy

et al. 2008

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Diffuse reflectance infrared spectroscopy is used to measure the quantum dynamics of molecular hydrogen adsorbed in the microporous material MOF-5. Low-temperature spectra reveal at least three distinct binding sites. The induced redshifts in the vibrational mode frequencies allow the estimation of site-specific binding energies ranging from 2.5 to 4 kJ/mol. Splittings in the rovibrational sidebands are consistent with the existing theories and indicate that H 2 is relatively freely rotating even at temperatures as low as 10 K. Ortho to para conversion of the adsorbed H 2 is observed to occur over the course of several hours. A translational sideband of 84 cm −1 arises from the center-of-mass motion of H 2 at the primary adsorption site and indicates that the zero-point energy is a substantial fraction of the binding energy of this site.

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Section: Introductionmentioning

confidence: 99%

Quantum dynamics of adsorbedH2in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy

et al. 2008

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“…(a), which is attributed to the long conjugation of delocalized π ‐electron systems in PPY‐NPs, which produces attractive interaction sites for hydrogen molecules with improved van der Waals interactions between hydrogen and the PPY‐NPs backbone. It is reported that aromatic rings have improved hydrogen adsorption properties . Notably, it is reported that the conjugation of delocalized π ‐electron systems in PPY plays a vital role in the interaction of hydrogen molecules with the PPY chains .…”

Section: Resultsmentioning

confidence: 99%

Preparation of polypyrrole nanoparticles and their composites: effect of electronic properties on hydrogen adsorption

Attia

Lee

Kim

et al. 2015

Polymer International

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A facile method for the preparation of electrically conducting polypyrrole nanoparticles and their nanocomposites with single-walled and multi-walled carbon nanotubes was developed. The polypyrrole nanoparticle size and conductivity varied as a function of reaction time with an average size of 143-195 nm and a conductivity range of 0.43-0.82 S/cm. The change in the electronic properties of the conducting nanocomposite and the influence of this change on the adsorption of hydrogen molecules onto the nanocomposite was investigated by considering the effect on π-electron system role on hydrogen adsorption mechanism. The nanocomposite materials were characterized by microscopic and spectroscopic techniques, thermal gravimetric analysis, and electrical conductivity measurements. The hydrogen adsorption was measured volumetrically by the commercial computer-controlled pressure-composition temperature method and found to be 1.14 to 2.75 wt.% at cryogenic conditions.

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“…The substituents can increase or decrease the electron density at the phenyl ring and influence the energy of interaction of its ð system with the hydrogen molecule [6,103,104]. Nevertheless, it can be considered to a first approximation that the contribution from the aromatic ring is approximately equal in all cases.…”

Section: The Effect Of Aliphatic Substituents and Hetero Substituentsmentioning

confidence: 99%

Role of the chemical structure of metal–organic framework compounds in the adsorption of hydrogen

Kolotilov

Pavlishchuk

2009

Theor Exp Chem

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The effect of the chemical structure of metal-organic framework compounds (MOF) (the presence of coordination-unsaturated metal ions, the nature of the metal ions, the presence of electron donor and electron acceptor groups in the ligands) on the ability of such compounds to sorb hydrogen is examined. It is shown that the macroscopic parameters (the surface area and pore size) make a major contribution to the adsorption of hydrogen while the chemical structure of the MOF plays a subsidiary role by determining the structural characteristics of the adsorbent.Key words: metal-organic frameworks, porous coordination polymers, hydrogen sorption, coordination-unsaturated ions, effect of the nature of metal ions, effect of functional groups.

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Hydrogen Physisorption on the Organic Linker in Metal Organic Frameworks: Ab Initio Computational Study

Cited by 38 publications

References 49 publications

Quantum dynamics of adsorbedH2in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy

Quantum dynamics of adsorbedH2in the microporous framework MOF-5 analyzed using diffuse reflectance infrared spectroscopy

Preparation of polypyrrole nanoparticles and their composites: effect of electronic properties on hydrogen adsorption

Role of the chemical structure of metal–organic framework compounds in the adsorption of hydrogen

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