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Séminaire MCMF

Mercredi 13 mars à 14h30,
salle Erwin Bertaut, F418

Orateur : Roberta Poloni (Lawrence Berkeley National Laboratory, California)
“Computational design of metal-organic frameworks for CO2 capture”


Capturing and sequestering CO2 is a route to partial mitigation of climate change associated with anthropogenic carbon dioxide emissions. Among the most promising candidate methods for CO2 separation, physisorption and chemisorptions by metal-organic frameworks (MOFs) are attracting much attention. MOFs are three-dimensional nanoporous extended solids composed of metal centers connected by organic molecules (called bridging ligands or linkers). In my talk I will show how first-principles calculations are used to identify and understand CO2 binding in several MOFs featuring open metal sites. In all cases, the physisorption of CO2 can be attributed to a combination of electrostatic and dispersion interactions. The role of the ligand and metal atom is discussed in this context. I will therefore show how the CO2 energetics in these materials can be tailored in a manner optimal for industrial CO2 capture by independently changing the organic ligand and the metal site. Then, I will discuss how the chemisorption of CO2 in amine-functionalized MOFs can lead to an extraordinary CO2 uptake. The adsorption mechanism elucidated in these studies reveals how crucial the combination of amine length with the MOF morphology is for new types of reactivity leading to a higher performance compared to the current carbon capture technologies. The results presented in this talk are discussed in the context of recent experiments. This shows how the computational design of new materials from first-principles and therefore guided by chemical/physical comprehension, can be used as the first step towards the development of a successful revolutionary technology in conjunction with the experimental activity.

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