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 journalArticle

41 Citations (Scopus)

Abstract

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
Volume3
Issue number5
DOIs
Publication statusPublished - Sep 1 2009

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carbamate (ester)
Propanol
Discrete Fourier transforms
Water
aqueous solution
water
Molecules
Gases
gas
effect
calculation

All Science Journal Classification (ASJC) codes

  • Pollution
  • Energy(all)
  • Industrial and Manufacturing Engineering
  • Management, Monitoring, Policy and Law

Cite this

Ismael, M., Sahnoun, R., Suzuki, A., Koyama, M., Tsuboi, H., Hatakeyama, N., ... Miyamoto, A. (2009). A DFT study on the carbamates formation through the absorption of CO2 by AMP. International Journal of Greenhouse Gas Control, 3(5), 612-616. https://doi.org/10.1016/j.ijggc.2009.04.002

A DFT study on the carbamates formation through the absorption of CO2 by AMP. / Ismael, Mohamed; Sahnoun, Riadh; Suzuki, Ai; Koyama, Michihisa; Tsuboi, Hideyuki; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Shimizu, Shinkichi; Del Carpio, Carlos A.; Miyamoto, Akira.

In: International Journal of Greenhouse Gas Control, Vol. 3, No. 5, 01.09.2009, p. 612-616.

Research output: Contribution to journalArticle

Ismael, M, Sahnoun, R, Suzuki, A, Koyama, M, Tsuboi, H, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M, Shimizu, S, Del Carpio, CA & Miyamoto, A 2009, 'A DFT study on the carbamates formation through the absorption of CO2 by AMP', International Journal of Greenhouse Gas Control, vol. 3, no. 5, pp. 612-616. https://doi.org/10.1016/j.ijggc.2009.04.002
Ismael, Mohamed ; Sahnoun, Riadh ; Suzuki, Ai ; Koyama, Michihisa ; Tsuboi, Hideyuki ; Hatakeyama, Nozomu ; Endou, Akira ; Takaba, Hiromitsu ; Kubo, Momoji ; Shimizu, Shinkichi ; Del Carpio, Carlos A. ; Miyamoto, Akira. / A DFT study on the carbamates formation through the absorption of CO2 by AMP. In: International Journal of Greenhouse Gas Control. 2009 ; Vol. 3, No. 5. pp. 612-616.
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