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Microscopic investigations of CO2 capture and scattering on liquid gas interface

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Nanoporous materials for selective carbon dioxide capture

An EU-funded consortium has explored carbon dioxide (CO2) capture and storage by nanoporous materials. The state of the art of theoretical quantum methods was advanced to meet the needs of microscopic studies.

Climate Change and Environment icon Climate Change and Environment
Fundamental Research icon Fundamental Research

The EU-funded project CAPZEO (Microscopic investigations of CO2 capture and scattering on liquid gas interface) was launched to strengthen partnerships between European and non-European researchers. Three partners from Europe and two from Morocco and Tunisia joined their efforts to model absorption of CO2 by zeolitic imidazolate frameworks (ZIFs) and of their constitutive entities. Just like zeolites, ZIFs – a class of metal-organic frameworks – have pores that can ensure highly selective capture and storage of CO2. The CAPZEO team focused on electronic structure calculations necessary to model the absorption of CO2 at the atomic level. The ultimate aim is to deduce and optimise basic parameters of the interactions between CO2 molecular pairs and between CO2 molecules and ZIFs. Determining microscopic parameters of CO2 capture was an essential first step in investigating the dependence of the adsorption process on pressure and temperature. These parameters were subsequently incorporated into the macroscopic description. Another part of the team’s research dealt with the theoretical study of CO2 scattering on a liquid-gas interface at a microscopic level. A monolayer of ZIFs subunits adsorbed on a gold surface served for modelling the interface liquid side. In addition, they explored the stereodynamics of CO2 scattering on the model surface. CAPZEO was a successful partnership, as reflected by 45 publications in renowned peer-reviewed journals. Moreover, a summer school and an international symposium were organised that focused on theoretical methods for the study of systems involving molecular species.


Nanomaterials, carbon dioxide capture, CAPZEO, zeolitic imidazolate frameworks, electronic structure

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