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A DFT study on the carbamates formation through the absorption of CO2 by AMP
Authors: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  
Affiliation:1. Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan;2. New Industry Creation Hatchery Centre, Tohoku University, 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan;3. Fracture and Reliability Research Institute, Graduate School of Engineering, Tohoku University, 6-6-11, Aoba, Aramaki, Aoba-ku, Sendai, Japan;4. Research Institute of Innovative Technology for the Earth, 9-2 Kizugawadai, Kizugawa-shi, Kyoto 619-0292, Japan;1. College of Engineering and Technology, Southwest University, Chongqing 400715, China;2. Electric Power Research Institute of State Grid Chongqing Electric Power Company, Chongqing 401123, China;1. Norwegian University of Science and Technology, Department of Chemical Engineering, Trondheim, Norway;2. Sintef Material and Chemistry Department, Trondheim, Norway;1. ICCOM CNR, via Madonna del Piano 10, 50019 Sesto Fiorentino, Firenze, Italy;2. University of Florence, Department of Chemistry, via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italy;1. University of Florence, Department of Chemistry, via della Lastruccia 3, 50019 Sesto Fiorentino, Firenze, Italy;2. ICCOM CNR, via Madonna del Piano 10, 50019 Sesto Fiorentino, Firenze, Italy;1. Petroleum and Petrochemical College, Chulalongkorn University, Bangkok 10330, Thailand;2. Clean Energy Technologies Research Institute (CETRI), Faculty of Engineering and Applied Science, University of Regina, Canada
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.
Keywords:AMP   Carbon dioxide   Absorption   DFT
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