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

doi:10.1016/j.ijggc.2009.04.002

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 journal › Article › peer-review

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 language	English
Pages (from-to)	612-616
Number of pages	5
Journal	International Journal of Greenhouse Gas Control
Volume	3
Issue number	5
DOIs	https://doi.org/10.1016/j.ijggc.2009.04.002
Publication status	Published - 2009 Sept

Keywords

Absorption
AMP
Carbon dioxide
DFT

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10.1016/j.ijggc.2009.04.002

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title = "A DFT study on the carbamates formation through the absorption of CO2 by AMP",

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 = "Absorption, AMP, Carbon dioxide, DFT",

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

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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.

KW - Absorption

KW - AMP

KW - Carbon dioxide

KW - DFT

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JO - International Journal of Greenhouse Gas Control

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

Abstract

Keywords

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