Effect of Zn/Co ratio in MOF-74 type materials containing exposed metal sites on their hydrogen adsorption behaviour and on their band gap energy

Botas, Juan A.; Calleja, Guillermo; Sánchez‐Sánchez, Manuel; Orcajo, M. Gisela

doi:10.1016/j.ijhydene.2011.05.187

Cited by 126 publications

(107 citation statements)

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“…Specifically, the OMS in the framework bind stronger olefins over paraffins. Several reports have recently demonstrated the potential use of M 2 (dobdc) compounds (M=Zn, Mn, Fe, Co, Ni; dobdc 4− = 2,5‐dioxido‐1,4‐benzenedicarboxylate) for the separation of light hydrocarbons, as well as for other gas separations . The members of M 2 (dobdc) series are likewise referred to as M–MOF‐74 and CPO‐27‐M.…”

Section: Introductionmentioning

confidence: 99%

Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)‐MOF‐74

et al. 2017

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An increase in demand for energy efficient processes for the separation of saturated and unsaturated light hydrocarbons mixtures drives the need of noncryogenic processes. The adsorptive separation using Metal‐Organic Frameworks with coordinatively unsaturated metal sites may provide a cost‐effective alternative due to the strong binding of the metal cation with the unsaturated hydrocarbons. Since experiments on adsorption equilibrium of gas mixtures are challenging, we propose classical force field based simulations to analyse the ability of MOF‐74 with different metal substitutions for the separation of C2 and C3 olefin/paraffin binary mixtures. We parametrized the force field by fitting to available experimental single‐component adsorption isotherms of ethane, ethene, propane, and propene in M–MOF‐74 (M=Co, Fe, Mn, and Ni). The force field was validated for a variety of temperatures ranged from 273 K to 353 K. We then conducted Monte Carlo simulations in the Grand‐Canonical ensemble to elucidate the adsorption mechanisms of the saturated/unsaturated hydrocarbon mixtures, at 318 K and 353 K. We computed the adsorption isotherms, and from these the adsorption selectivity, and addressed the variations of MOF properties with different metal cations. Fe‐based MOF‐74 appears the best option for both ethane/ethene and propane/propene separation applications. This finding partly agrees with previous work based on the Ideal Adsorbed Solution Theory.

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Section: Introductionmentioning

confidence: 99%

Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)‐MOF‐74

et al. 2017

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“…15 The metal-organic framework CPO-27 (MOF-74) was first synthesized in 2005 20 and is still one of the most interesting MOFs due to several unique characteristics: highest concentration of open metal sites reported to date for MOFs, 21 very high surface area, and uniform 1D channels. Another attractive property of CPO-27 is the existence of a series of isostructural MOFs obtained by replacement of the metal atom, thus providing the unique possibility to investigate the influence of different metal ions (M = Zn, Co, Ni, Mg, Mn, Fe, Cu, Zn/Co, Mg/Ni, Cd) for adsorption properties, [20][21][22][23][24][25][26][27][28][29][30] as well as the possibility to expand the pore apertures of CPO-27 to an isoreticular series with pore apertures ranging from 14 Å to 98 Å, 31 and diverse possibilities for postsynthetic functionalization. 5,[32][33] CPO-27 is composed of M II ions generating linear, infinite-rod secondary building units (SBUs) bound by 2,5-dioxido-1,4-benzenedicarboxylate (DOBDC) ligands, resulting in a hexagonal, 1D pore structure (Fig.…”

Section: Introductionmentioning

confidence: 99%

Understanding the adsorption mechanism of noble gases Kr and Xe in CPO-27-Ni, CPO-27-Mg, and ZIF-8

Magdysyuk

Adams

Liermann³

et al. 2014

Phys. Chem. Chem. Phys.

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An experimental study of Xe and Kr adsorption in metal-organic frameworks CPO-27-Ni, CPO-27-Mg, and ZIF-8 was carried out. In situ synchrotron X-ray powder diffraction experiments allowed precise determination of the adsorption sites and sequence of their filling with increasing of gas pressure at different temperatures. Structural investigations were used for interpretation of gas adsorption measurements.

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“…63 We did perform GW calculations to obtain a better guess for the band gap, but those results overestimated the experimental band gap, suggesting that exciton effects play an important role in the optical properties of MOFs-as is not uncommon for organic materials. Solving the BetheSalpeter equation is beyond the scope of this study and we thus use our DFT results to express simple trends.…”

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confidence: 98%

Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal–organic framework materials

Canepa

Tan

et al. 2015

J. Mater. Chem. A

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We combine infrared spectroscopy, nano-indentation measurements, and ab initio simulations to study the evolution of structural, elastic, thermal, and electronic responses of the metal organic framework MOF-74-Zn when loaded with H2, CO2, CH4, and H2O. We find that the molecular adsorption in this MOF triggers remarkable responses in all of these properties of the host material, with specific signatures for each of the guest molecules. With this comprehensive study we are able to clarify and correlate the underlying mechanisms regulating these responses with changes of the physical and chemical environment. Our findings suggest that metal organic framework materials in general, and MOF-74-Zn in particular, can be very promising materials for novel transducers and sensor applications, including highly selective small-molecule detection in gas mixtures.

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Effect of Zn/Co ratio in MOF-74 type materials containing exposed metal sites on their hydrogen adsorption behaviour and on their band gap energy

Cited by 126 publications

References 50 publications

Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)‐MOF‐74

Effective Model for Olefin/Paraffin Separation using (Co, Fe, Mn, Ni)‐MOF‐74

Understanding the adsorption mechanism of noble gases Kr and Xe in CPO-27-Ni, CPO-27-Mg, and ZIF-8

Structural, elastic, thermal, and electronic responses of small-molecule-loaded metal–organic framework materials

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