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Updated: Jul 17, 2026

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
Published on: February 1, 2020
CO2 absorption in aqueous solutions of alkanolamines: mechanistic insight from quantum chemical calculations
Bjørnar Arstad1, Richard Blom, Ole Swang
1SINTEF Materials and Chemistry, Department of Hydrocarbon Process Chemistry, P.O. Box 124 Blindern, N-0314 Oslo, Norway. bjornar.arstad@sintef.no
Abstract:
DFT and high-level ab initio calculations (among them B3LYP and G3MP2B3) have been used to describe molecular reactions relevant for CO2 absorption in aqueous (alkanol)amine solutions. Reaction mechanisms for various reactions of CO2 with ammonia, monoethanolamine (MEA), and diethanolamine (DEA) to carbamic acid and ion pair products have been investigated and interpreted in light of experimental observations. Additional water, ammonia, MEA, and DEA molecules have also been added to the molecular complexes to simulate microsolvation effects. These extra molecules may act as catalysts for the desired reactions, and in several cases they have a large impact on activation and reaction energies. Solvent effects were estimated by applying electrostatic continuum models for selected systems. Our calculated transition state energies agree well with experimental activation energies.
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