A DFT study on the carbamates formation through the absorption of CO2 by AMP

Mohamed Ismael, Riadh Sahnoun, Ai Suzuki, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Shinkichi Shimizu, Carlos A. Del Carpio, Akira Miyamoto

    Research output: Contribution to journalArticlepeer-review

    41 Citations (Scopus)


    DFT calculations in gas and aqueous solution phases have been performed to study the mechanism of carbamate formation by the absorption of CO2 in 2-amino-2-methyl-1-propanol (AMP). The results reveal the importance of considering the effect of water as solvent for the reaction to proceed. Furthermore water molecules play an important role as a basic reactant leading to stable intermediates formation. These results point at a single-step, third order reaction as the most probable mechanism for the formation of carbamate by the absorption process.

    Original languageEnglish
    Pages (from-to)612-616
    Number of pages5
    JournalInternational Journal of Greenhouse Gas Control
    Issue number5
    Publication statusPublished - Sept 2009

    All Science Journal Classification (ASJC) codes

    • Pollution
    • General Energy
    • Management, Monitoring, Policy and Law
    • Industrial and Manufacturing Engineering


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