FTIR spectroscopy combined with isotope labelling and quantum chemical calculations to investigate adsorbed bicarbonate formation following reaction of carbon dioxide with surface hydroxyl groups on [Fe.sub.2O.sub.3] and [Al.sub.2O.sub.3]
Article Abstract:
The adsorption of carbon dioxide on hydroxylated metal oxide surfaces like [Fe.sub.2][O.sub.3] and [Al.sub.2][O.sub.3] was investigated by FTIR spectroscopy combined with isotope labeling experiments and quantum chemical calculations. Reactions of C[O.sub.2] with these surfaces results in the formation of adsorbed bicarbonate and carbonate and the proton transfer mechanism occurs through an intermolecular process involving either coadsorbed hydroxyl groups or carbonate.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Surface reactions of carbon dioxide at the adsorbed water-iron oxide interface
Article Abstract:
The chemistry of carbon dioxide at the adsorbed water iron-oxide interface is investigated. Adsorbed water enhances CO2 uptake, undergoes isotope exchange with CO2 in O(18)-labeled experiments, and influences the chemical nature of the predominant adsorbed product on the surface from bicarbonate to carbonate.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2005
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Ab initio molecular dynamics study of carbon dioxide and bicarbonate hydration and the nucleophilic attack of hydroxide on C[O.sub.2]
Article Abstract:
Ab initio molecular dynamics is applied to study the hydration structures of the carbon dioxide molecule and the bicarbonate and carbonate anions in liquid water. The free energy change associated with the nucleophilic attack of the hydroxide ion on carbon dioxide is also computed.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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