Title:
Computational Modeling of Energetic and Diffusion Properties in Metal-Organic Frameworks
Computational Modeling of Energetic and Diffusion Properties in Metal-Organic Frameworks
Author(s)
Ibikunle, Ifayoyinsola
Advisor(s)
Sholl, David S.
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Abstract
Metal organic frameworks (MOFs) are versatile materials with potential for applications like gas storage and separation, catalysis, energy storage and conversion, and photoluminescence and sensing. Here, we consider MOFs suitable for photoluminescence and energy storage (i.e., battery) applications. For photoluminescence, we focus on MOFs containing Rare-Earth (RE) metals due to their spectroscopic properties such as sharp and characteristic emission bands, strong resistance to photobleaching and long luminescence lifetimes. There is particular interest in developing heterometallic MOFs that use multiple RE atoms in close spatial proximity. For these materials, it is important to understand the details of metal ordering and siting. We use Density Functional Theory (DFT) to study metal ordering in Nd-Yb heterometallic MOFs, including a new MOF structure synthesized by our collaborators. We also performed additional calculations to determine if the insights on electronic structures from these Nd-Yb MOFs can be extended to other RE metals.
Lastly, we sought MOFs suitable for Li-ion battery applications by data mining from a set of approximately 170,000 MOF materials. Our screening process is facilitated by pore size and chemistry and yields 131 MOFs that show potential promise for effective transport of Li ions. We quantify the diffusion properties of these materials by performing Molecular Dynamics simulations using classical force fields. The fundamental and applied knowledge gained from this work will aid in the rational design of functional materials for several emerging technologies.
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Date Issued
2023-11-14
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Text
Resource Subtype
Dissertation