TY - JOUR
T1 - A DFT study on the carbamates formation through the absorption of CO2 by AMP
AU - Ismael, Mohamed
AU - Sahnoun, Riadh
AU - Suzuki, Ai
AU - Koyama, Michihisa
AU - Tsuboi, Hideyuki
AU - Hatakeyama, Nozomu
AU - Endou, Akira
AU - Takaba, Hiromitsu
AU - Kubo, Momoji
AU - Shimizu, Shinkichi
AU - Del Carpio, Carlos A.
AU - Miyamoto, Akira
PY - 2009/9
Y1 - 2009/9
N2 - 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.
AB - 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.
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U2 - 10.1016/j.ijggc.2009.04.002
DO - 10.1016/j.ijggc.2009.04.002
M3 - Article
AN - SCOPUS:67651108782
SN - 1750-5836
VL - 3
SP - 612
EP - 616
JO - International Journal of Greenhouse Gas Control
JF - International Journal of Greenhouse Gas Control
IS - 5
ER -