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Polarizable Force Field for CO₂ in M-MOF-74 Derived from Quantum Mechanics.

ABSTRACT: On the short term, carbon capture is a viable solution to reduce human-induced CO₂ emissions, which requires an energy efficient separation of CO₂. Metal-organic frameworks (MOFs) may offer opportunities for carbon capture and other industrially relevant separations. Especially, MOFs with embedded open metal sites have been shown to be promising. Molecular simulation is a useful tool to predict the performance of MOFs even before the synthesis of the material. This reduces the experimental effort, and the selection process of the most suitable MOF for a particular application can be accelerated. To describe the interactions between open metal sites and guest molecules in molecular simulation is challenging. Polarizable force fields have potential to improve the description of such specific interactions. Previously, we tested the applicability of polarizable force fields for CO₂ in M-MOF-74 by verifying the ability to reproduce experimental measurements. Here, we develop a predictive polarizable force field for CO₂ in M-MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) without the requirement of experimental data. The force field is derived from energies predicted from quantum mechanics. The procedure is easily transferable to other MOFs. To incorporate explicit polarization, the induced dipole method is applied between the framework and the guest molecule. Atomic polarizabilities are assigned according to the literature. Only the Lennard-Jones parameters of the open metal sites are parameterized to reproduce energies from quantum mechanics. The created polarizable force field for CO₂ in M-MOF-74 can describe the adsorption well and even better than that in our previous work.

SUBMITTER: Becker TM

PROVIDER: S-EPMC6369669 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Polarizable Force Field for CO2 in M-MOF-74 Derived from Quantum Mechanics.

Becker Tim M TM Lin Li-Chiang LC Dubbeldam David D Vlugt Thijs J H TJH

The journal of physical chemistry. C, Nanomaterials and interfaces 20181009 42

On the short term, carbon capture is a viable solution to reduce human-induced CO2 emissions, which requires an energy efficient separation of CO2. Metal-organic frameworks (MOFs) may offer opportunities for carbon capture and other industrially relevant separations. Especially, MOFs with embedded open metal sites have been shown to be promising. Molecular simulation is a useful tool to predict the performance of MOFs even before the synthesis of the material. This reduces ...[more]

PMID: 30774742

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Project description:A magnesium-based metal-organic framework (Mg-MOF-74) exhibits excellent CO2 adsorption under ambient conditions. However, the photostability of Mg-MOF-74 for CO2 adsorption is poor. In this study, Mg x Cu1-x -MOF-74 was synthesized by using a facile "one-pot" method. Furthermore, the effects of synthesis conditions on the CO2 adsorption capacity were investigated comprehensively. X-ray diffraction, Fourier transform infrared, scanning electron microscopy, thermo gravimetric analysis, inductively coupled plasma atomic emission spectroscopy, ultraviolet-visible spectroscopy and photoluminescence spectroscopy, and CO2 static adsorption-desorption techniques were used to characterize the structures, morphology, and physicochemical properties of Mg x Cu1-x -MOF-74. CO2 uptake of Mg x Cu1-x -MOF-74 under visible light illumination was measured by the CO2 static adsorption test combined with the Xe lamp. The results revealed that Mg x Cu1-x -MOF-74 exhibited excellent photocatalytic activity. Furthermore, the CO2 adsorption capacity of Mg x Cu1-x -MOF-74 was excellent at a synthesis temperature and time of 398 K and 24 h in dimethylformamide (DMF)-EtOH-MeOH mixing solvents, respectively. Mg x Cu1-x -MOF-74 retained a crystal structure similar to that of the corresponding monometallic MOF-74, and its CO2 uptake under visible light was superior to that of the corresponding monometallic MOF-74. Particularly, the CO2 uptake of Mg0.4Cu0.6-MOF-74 under Xe lamp illumination for 24 h was the highest, up to 3.52 mmol·g-1, which was 1.18 and 2.09 times higher than that of Mg- and Cu-MOF-74, respectively. The yield of the photocatalytic reduction of CO2 to CO was 49.44 μmol·gcat -1 over Mg0.4Cu0.6-MOF-74 under visible light for 8 h. Mg2+ and Cu2+ functioned as open alkali metal that could adsorb and activate CO2. The synergistic effect between Mg and Cu metal strengthened Mg x Cu1-x -MOF-74 photostability for CO2 adsorption and broadened the scope of its photocatalytic application. The "bimetallic" strategy exhibits considerable potential for use in MOF-based semiconductor composites and provides a feasible method for catalyst design with remarkable CO2 adsorption capacity and photocatalytic activity.

Dataset Information

Polarizable Force Field for CO₂ in M-MOF-74 Derived from Quantum Mechanics.

Publications

Polarizable Force Field for CO<sub>2</sub> in M-MOF-74 Derived from Quantum Mechanics.

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