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Overview of granted projects - Part II

Adsorption of harmful gases in MOFs and their spectroscopic properties

 

        Consortium:

        Dr. Andreas Mavrantonakis, Bremen
        Jacobs University Bremen
        School of Engineering & Science - SES
        Physics

        In cooperation with:

        Professor Dr. Thomas Heine, Bremen
        Jacobs University Bremen
        Professor of Theoretical Physics


        Professor Dr. Christof Wöll, Karlsruhe
        Karlsruhe Institute of Technology
        Institute of Functional Interfaces

        Project:

        Adsorption of harmful gases in MOFs and their spectroscopic properties

        Abstract:

        Adsorption of harmful gases in porous metal organic frameworks (MOFs) and crystalline MOF thin films will be studied. These porous compounds are constructed from aromatic ligands and 3d transition metal ions. Previous investigations have shown that MOFs can adsorb significant amount of gases, such as H2, NO, N2, CO2, CH4 and CO in their pores. In this study, the adsorption of a series of harmful gases, such as SO2, H2S, NH3, and PH3 in MOFs with coordinatively unsatured metal centers will be explored. Thus, the spectroscopic properties of the adsorbed species will be measured and comparison will be made to the so-far purest MOF species, MOFs grown on surfaces (SURMOFs). For comparison reasons, the adsorption on MOFs with fully saturated metal sites will be studied and the importance of the open metal centers will be addressed. Quantum mechanical investigations will explain the role of the metal centers in the gas adsorption. Density functional theory (DFT) with general gradient approximation and hybrid functionals is used to calculate adsorption enthalpies. DFT results on the ground state of MOFs will be benchmarked against multi reference methods. Special attention will be paid to comparing experiments and theory for vibrational and electronic spectroscopy, which will allow identifying the unique “fingerprints” of each harmful gas. Additionally, the growth procedure of the MOFs will be modeled. By using a layer-bylayer method, crystalline MOF thin films with very flat surfaces are grown on substrates. Modeling, the SURMOF surface is an excellent item to study the properties of MOF surfaces, as it is very clean, yet very complex due to the MOF stoichiometry.

        Results:

         

        Publications:

        Guilherme F. de Lima, Andreas Mavrandonakis, Heitor A. de Abreu, Hélio A. Duarte, and Thomas Heine
        “Mechanism of Alcohol–Water Separation in Metal–Organic Frameworks”
        J. Phys. Chem. C, 2013, 117 (8), pp 4124–4130, DOI: 10.1021/jp312323b
         

         

        Barbara Supronowicz, Andreas Mavrandonakis, Thomas Heine
        “Interaction of Small Gases with the Unsaturated Metal Centers of the HKUST-1 Metal Organic Framework”
        J. Phys. Chem. C, 2013, 117 (28), pp 14570–14578, DOI: 10.1021/jp4018037
         

         

         

         

         

         

         

         

         
 
 

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