dft carboncapture co2Congratulations to our PhD student Elisa Rossi for the recent publication "Theoretical insights into the reversible CO2 absorption by ethylene glycol/KOH/boric acid low temperature transition mixture". In this work Density Functional Theory calculations were performed to study the speciation of components in the mixture and the absorption/desorption mechanisms, providing reasonable hypotheses explaining the experimentally demonstrated reversible CO2 capture.

The recently developed Extended Transition State-Natural Orbitals for Chemical Valence (ETS-NOCV) analysis of concerted transition states is applied to isolate and quantitatively evaluate the relative importance and asynchrony of all the concurrent molecular events embedded in the concerted transition states.
The work is available at the following link: https://doi.org/10.1016/j.molliq.2023.121843

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Dipartimento di Chimica e Chimica Industriale
Department of Chemistry and Industrial Chemistry
Via G. Moruzzi, 13 - Pisa, Italy
Corso di Dottorato in Scienze Chimiche e dei Materiali
Doctoral School in Chemistry and Material Science
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