Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 20, Issue 17, Pages 12149-12156Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7cp07973g
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Funding
- Korea CCS RD Center [NRF-2014M1A8A1049256]
- NRF Korea [NRF-2015R1D1A4A01018697]
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A new mechanism of CO2 capture on the amine-functionalized silica support is demonstrated using density functional theory calculations, in which the silica surface not only acts as a support to anchor amines, but also can actively participate in the CO2 capture process through a facile proton transfer reaction with the amine groups. The surface-mediated proton transfer mechanism in forming a carbamate-ammonium product has lower kinetic barrier (8.1 kcal mol (-1)) than the generally accepted intermolecular mechanism (12.7 kcal mol(-1)) under dry conditions, and comparable to that of the water-assisted intermolecular mechanism (6.0 kcal mol(-1)) under humid conditions. These findings suggest that the CO2 adsorption on the amine-anchored silica surface would mostly occur via the rate-determining proton transfer step that is catalyzed by the surface silanol groups.
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