Methane adsorption in several series of newly synthesised metal-organic frameworks: a molecular simulation study

Qing-guo, YE; Yan, Shuyun; Liu, Dahuan; Yang, Qingyuan; Zhong, Chongli

doi:10.1080/08927021003720538

Cited by 12 publications

(8 citation statements)

References 31 publications

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“…Using rigid crystallographic atom positions to approximate metal-organic frameworks has been found to be appropriate for GCMC simulations when predicting adsorption of small gas molecules such as noble gases and nitrogen. 29,[62][63][64] All gases interacted with framework atoms via a short-range Lennard-Jones term with a cutoff of 12.5 Å. The Lennard-Jones parameters for most metal-organic framework atoms were taken from the UFF 12-6 force field, 65 which is known to be an appropriate general force field for modeling gas adsorption in MOFs with open metal sites.…”

Section: Simulation Methodsmentioning

confidence: 99%

Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Parkes

Staiger

Perry

et al. 2013

Phys. Chem. Chem. Phys.

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The adsorption of noble gases and nitrogen by sixteen metal-organic frameworks (MOFs) was investigated using grand canonical Monte Carlo simulation. The MOFs were chosen to represent a variety of net topologies, pore dimensions, and metal centers. Three commercially available MOFs (HKUST-1, AlMIL-53, and ZIF-8) and PCN-14 were also included for comparison. Experimental adsorption isotherms, obtained from volumetric and gravimetric methods, were used to compare krypton, argon, and nitrogen uptake with the simulation results. Simulated trends in gas adsorption and predicted selectivities among the commercially available MOFs are in good agreement with experiment. In the low pressure regime, the expected trend of increasing adsorption with increasing noble gas polarizabilty is seen. For each noble gas, low pressure adsorption correlates with several MOF properties, including free volume, topology, and metal center. Additionally, a strong correlation exists between the Henry's constant and the isosteric heat of adsorption for all gases and MOFs considered. Finally, we note that the simulated and experimental gas selectivities demonstrated by this small set of MOFs show improved performance compared to similar values reported for zeolites.

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Section: Simulation Methodsmentioning

confidence: 99%

Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Parkes

Staiger

Perry

et al. 2013

Phys. Chem. Chem. Phys.

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“…Additionally, a number of studies have shown that a cooperative interplay between the accessible surface area, pore volume, isosteric heat of adsorption, and pore topology exists to determine the CH 4 storage or deliverable capacity in porous sorbents. 17,262,263 Unlike hydrogen, the interaction energy of methane with porous materials is already at a reasonable level. The problem currently facing the implementation of MOFs in ANG storage devices is the volumetric capacity of methane in such a system.…”

Section: Design Principles For Optimal Methane Sorbentsmentioning

confidence: 99%

Methane storage in advanced porous materials

et al. 2012

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The need for alternative fuels is greater now than ever before. With considerable sources available and low pollution factor, methane is a natural choice as petroleum replacement in cars and other mobile applications. However, efficient storage methods are still lacking to implement the application of methane in the automotive industry. Advanced porous materials, metal-organic frameworks and porous organic polymers, have received considerable attention in sorptive storage applications owing to their exceptionally high surface areas and chemically-tunable structures. In this critical review we provide an overview of the current status of the application of these two types of advanced porous materials in the storage of methane. Examples of materials exhibiting high methane storage capacities are analyzed and methods for increasing the applicability of these advanced porous materials in methane storage technologies described.

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“…Results obtained by simulation: MOF_Base (43.20 wt%) and MOF_mod1 (38.55 wt%) and MOF_mod2 (36.17 wt%) are showing a higher gravimetric uptake than Nu-111 (36 wt%) [40], PCN-68 (35wt%) [38] and Nott-119 (30 wt%) [36] at 298 K and 65 bar.…”

Section: Gas Adsorptionmentioning

confidence: 81%

“…Methane sorption in several series of advanced MOFs was studied using Grand Canonical Monte Carlo simulations and the conclusion has been made that to design a new desirable material for methane storage, a framework with larger accessible surface area and free volume, low density of framework has to be considered [36].…”

Section: Introductionmentioning

confidence: 99%

Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study

2015

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Methane adsorption in several series of newly synthesised metal-organic frameworks: a molecular simulation study

Cited by 12 publications

References 31 publications

Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Screening metal–organic frameworks for selective noble gas adsorption in air: effect of pore size and framework topology

Methane storage in advanced porous materials

Triptycene-modified linkers of MOFs for methane sorption enhancement: A molecular simulation study

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