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

Cited 9 time in webofscience Cited 0 time in scopus
  • Hit : 479
  • Download : 0
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.
Publisher
ROYAL SOC CHEMISTRY
Issue Date
2018-05
Language
English
Article Type
Article
Keywords

METAL-ORGANIC FRAMEWORKS; DENSITY-FUNCTIONAL THEORY; CARBON-DIOXIDE CAPTURE; MESOPOROUS SILICA; AB-INITIO; ALDOL CONDENSATION; GRAFTED SBA-15; ADSORBED CO2; ADSORPTION; MONOETHANOLAMINE

Citation

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.17, pp.12149 - 12156

ISSN
1463-9076
DOI
10.1039/c7cp07973g
URI
http://hdl.handle.net/10203/242545
Appears in Collection
EEW-Journal Papers(저널논문)
Files in This Item
There are no files associated with this item.
This item is cited by other documents in WoS
⊙ Detail Information in WoSⓡ Click to see webofscience_button
⊙ Cited 9 items in WoS Click to see citing articles in records_button

qr_code

  • mendeley

    citeulike


rss_1.0 rss_2.0 atom_1.0