Quantum mechanical simulations demonstrate enhanced CO2 adsorption in metal-organic frameworks with functionalization, suggesting more effective carbon capture solutions.
Climate change, driven by various factors, has become a global concern due to its far-reaching effects. One of the key contributors to this issue is the increasing concentration of CO 2 , resulting from diverse human activities. MIL-53(Aluminum (Al)), a metal-organic framework (MOF), is a promising candidate for CO 2 capture, and its adsorption capacity can be enhanced through functionalization with amine-derived compounds. Quantum mechanical simulations, particularly using the extended tight binding (xTB) method, offer a molecular-level assessment of MIL-53(Al)’s CO 2 absorption ability post-functionalization. This study explores the functionalization of MIL-53(Al) with amine derivatives, including ethylamine, ethylenediamine, diethylenetriamine, and triethylenetetramine. Various analyses, such as physisorption adsorption energy, single point physisorption energy, chemisorption adsorption energy, and non-covalent interaction analysis, were conducted. The findings reveal that functionalization with amine-derived compounds enhances CO 2 adsorption in the physisorption mode, although chemisorption does not occur. Additionally, non-covalent interactions are strengthened with the introduction of amine derivatives
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Muttaqin et al. (2025) studied this question.
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