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A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support

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Abstract

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.

Graphical abstract: A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support

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Publication details

The article was received on 28 Nov 2017, accepted on 05 Apr 2018 and first published on 06 Apr 2018


Article type: Paper
DOI: 10.1039/C7CP07973G
Citation: Phys. Chem. Chem. Phys., 2018, Advance Article
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    A catalytic role of surface silanol groups in CO2 capture on the amine-anchored silica support

    M. Cho, J. Park, C. T. Yavuz and Y. Jung, Phys. Chem. Chem. Phys., 2018, Advance Article , DOI: 10.1039/C7CP07973G

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