Contacts:
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Supervisor(s):
Prof. Marco Taddei and prof. Marco Lessi

Title of the PhD project:
Molecular engineering of Metal-Organic Frameworks for biogas upgrading: from fundamentals to function.

Abstract of the PhD project:
Biogas upgrading involves carbon dioxide removal from raw biogas to produce biomethane, which is currently acknowledged as one of the most promising environmentally friendly biofuels for a sustainable energy production, well aligned with international climate goals. For this reason, the development of an efficient and cost-effective CO₂ separation technology for a significant biomethane scale-up is an imperative task.
In this scenario, the outstanding inherent properties of Metal-Organic Frameworks (MOFs) make these materials competitive candidates for efficient adsorption-based gas separations.
This project aims at accessing the most promising MOFs by combining high valence cerium sites with O-donor fluorinated ligands, with the goal to achieve a synergistic effect resulting in the realization of practical and efficient CO₂ separation materials. In fact, the presence of fluorine atoms ensures a selective capture of CO₂ over less interactive CH₄, while the incorporation of high valence metal sites is key for obtaining robust and high-performance frameworks, as they can behave as Lewis acids capable to strongly polarize CO₂ molecules. Moreover, in order to gain insights into structure-property relationship, which can guide the design of such advanced materials and rationalize their separation performance, a multi-technique characterization involving X-Ray Diffraction, Nuclear Magnetic Resonance and gas adsorption measurements will be performed.

Publications:
• Systematic Assessment of the Structural Impact of Linker Fluorination in Ce(IV)-Based UiO-66 (Inorganic Chemistry, 2025) - DOI: 10.1021/acs.inorgchem.5c03047 (First and corresponding author)
• Assessment of fine-tuned large language models for real-world chemistry and material science applications (Chemical Science, 2025) - DOI: 10.1039/d4sc04401k (Co-author)
• Switching Off Cooperative CO₂ Adsorption in Fluorinated Ce(IV)-based Metal-Organic Frameworks by Linker Engineering (Preprint, 2025) - DOI: 10.26434/chemrxiv-2024-00bk3-v3 (First author)
• Exploring the Pt → ligand back-donation through the rotational barrier of an acyclic diaminocarbene (European Journal of Inorganic Chemistry, 2024) - DOI: 10.1002/ejic.202400208 (First author)
• Unveiling CO₂ Dynamics in Perfluorinated Cerium-Based Metal–Organic Frameworks with UiO-66 and MIL-140 Topologies by Solid State NMR (The Journal of Physical Chemistry C, 2024) - DOI: 10.1021/acs.jpcc.4c00483 (Co-author)
• Dibromo–Isonitrile and N-acyclic Carbene Complexes of Platinum(II): Synthesis and Reactivity (Inorganics, 2023) - DOI: 10.3390/inorganics11040137 (Co-author)
• Influence of Resins on the Structure and Dynamics of SBR Compounds: A Solid-State NMR Study (Applied Sciences, 2023) - DOI: 10.3390/app13031939 (First author)

Oral communications at conferences:
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Poster communications at conferences:
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Other achievements:
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