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

Moses Cho, Joonho Park, Cafer T. Yavuz, Yousung Jung

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)12149-12156
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume20
Issue number17
DOIs
StatePublished - Jan 1 2018
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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