The Low Temperature Transition Mixture (LTTM) formed by ethylene glycol, potassium hydroxide and boric acid experimentally demonstrated to reversibly absorb carbon dioxide (see J. Mol. Liq. 340 (2021) 117180). In this paper, we study the speciation of the components and the absorption/desorption mechanism by Density Functional Theory, providing reasonable hypotheses to explain all the experimental facts for which it was not possible to provide a satisfactory explanation. In addition, we used the recently developed Extended Transition StateNatural Orbitals for Chemical Valence (ETS-NOCV) analysis of concerted transition states (cTS), in order to isolate and quantitatively evaluate the relative importance and asynchrony of all the concurrent molecular events embedded in the cTS.
Theoretical insights into the reversible CO2 absorption by ethylene glycol/ KOH/boric acid low temperature transition mixture
Rossi, E;Ciancaleoni, G
2023-01-01
Abstract
The Low Temperature Transition Mixture (LTTM) formed by ethylene glycol, potassium hydroxide and boric acid experimentally demonstrated to reversibly absorb carbon dioxide (see J. Mol. Liq. 340 (2021) 117180). In this paper, we study the speciation of the components and the absorption/desorption mechanism by Density Functional Theory, providing reasonable hypotheses to explain all the experimental facts for which it was not possible to provide a satisfactory explanation. In addition, we used the recently developed Extended Transition StateNatural Orbitals for Chemical Valence (ETS-NOCV) analysis of concerted transition states (cTS), in order to isolate and quantitatively evaluate the relative importance and asynchrony of all the concurrent molecular events embedded in the cTS.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
