Surface Area and Porosity of Co₃(ndc)₃(dabco) Metal–Organic Framework and Its Methane Storage Capacity: A Combined Experimental and Simulation Study

Abstract

Metal−organic frameworks (MOFs) are among the porous materials with the highest potential for adsorptive methane (CH 4 ) storage. Here, we combine experimental measurements with molecular simulations to characterize the surface area and porosity of Co 3 (ndc) 3 (dabco)a very interesting but less studied MOFand to assess its CH 4 adsorption capacity. The experiments cover the pressure and temperature ranges of 0−30 bar and 273−323 K, respectively. The MOF's specific pore volume and surface area are determined using various approaches based on geometrical considerations and molecular simulations. The limitations and advantages of each approach are discussed. The experimental data are in excellent agreement with purely predictive molecular simulations using a force field based almost exclusively on the TraPPE-UA force field. The evaluation of the volumetric adsorption capacity of Co 3 (ndc) 3 (dabco) confirms that it is indeed a good candidate for CH 4 storage. For a charge pressure of 35 bar and a delivery pressure of 5 bar, Co 3 (ndc) 3 (dabco) has a CH 4 working capacity of 93 v/v (the amount of stored CH 4 measured as volume of gas under standard temperature and pressure conditions per volume of MOF) at room temperature, which is close to the performance of other promising materials such as MOF-5,

Prediction of Carbon Dioxide and Methane Adsorption on UiO-66 Metal–Organic Framework via Molecular Simulation

“…Molecular simulation is a powerful and extensively utilized method for investigating gas adsorption equilibria on nanoporous materials, particularly in the realm of MOFs [29][30][31][32]. Classical forcefields, such as UFF, DREIDING, OPLS, and TraPPE, are commonly employed for these simulations.…”