2013
DOI: 10.1021/jp406636a
|View full text |Cite
|
Sign up to set email alerts
|

Ab Initio Study of CO2 Capture Mechanisms in Aqueous Monoethanolamine: Reaction Pathways for the Direct Interconversion of Carbamate and Bicarbonate

Abstract: Ab initio molecular orbital calculations combined with the polarizable continuum model (PCM) formalism have been carried out for a comprehensive understanding of the mechanism of carbon dioxide (CO2) absorption by aqueous amine solutions. CO2 is captured by amines to generate carbamates and bicarbonate. We have examined the direct interconversion pathways of these two species (collectively represented by a reversible hydrolysis of carbamate) with the prototypical amine, monoethanolamine (MEA). We evaluate both… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
2
1

Citation Types

4
56
0

Year Published

2014
2014
2023
2023

Publication Types

Select...
10

Relationship

0
10

Authors

Journals

citations
Cited by 55 publications
(60 citation statements)
references
References 41 publications
4
56
0
Order By: Relevance
“…In our calculation, the activation energy of [MEA-MEA] was the best fit to the experiment, which is supporting the additional amine process, [amine-additional amine], as the reaction mechanism. However, most theoretical studies described the reaction of CO 2 and amines by [MEA] and [MEA-W] (da Silva and Svendsen, 2007;Hussain et al, 2011;Jackson et al, 2011;Kim et al, 2013) or added additional amine after zwitterion formation (DavranCandan, 2014;Matsuzaki et al, 2013;Xie et al, 2010Xie et al, , 2014Yamada et al, 2011). There were few results on the pathway applying additional amine from the beginning of reaction (Arstad et al, 2007;Han et al, 2011;Jamróz et al, 1997).…”
Section: Mechanism Of Co 2 Absorption In Amine Solventsmentioning
confidence: 99%
“…In our calculation, the activation energy of [MEA-MEA] was the best fit to the experiment, which is supporting the additional amine process, [amine-additional amine], as the reaction mechanism. However, most theoretical studies described the reaction of CO 2 and amines by [MEA] and [MEA-W] (da Silva and Svendsen, 2007;Hussain et al, 2011;Jackson et al, 2011;Kim et al, 2013) or added additional amine after zwitterion formation (DavranCandan, 2014;Matsuzaki et al, 2013;Xie et al, 2010Xie et al, , 2014Yamada et al, 2011). There were few results on the pathway applying additional amine from the beginning of reaction (Arstad et al, 2007;Han et al, 2011;Jamróz et al, 1997).…”
Section: Mechanism Of Co 2 Absorption In Amine Solventsmentioning
confidence: 99%
“…In recent years, zeolite ‐ like sorbents,, polymers with light organic functional groups, boron nitride nanotubes has used as the adsorbent material. Many kinds of amines including aminoalcohols, aqueous ammonia, ionic liquids, have pursued as means for CO 2 uptake. Metal–organic frameworks (MOFs) and covalent organic frameworks (COFs),, porous silicate have reported in the literature, which showed remarkable CO 2 sorption capacity and selectivity with an exceptionally high surface area.…”
Section: Introductionmentioning
confidence: 99%
“…Beyond the great experimental effort aimed at this understanding, atomistic simulations and quantum-chemical calculations -started with the seminal papers by daSilva, Stevenson and collaborators 21,22 -have grown over the years. [23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] By providing a critical survey of the recent computational studies, this paper is intended to contribute to clarify key questions related to the microscopic mechanisms accompanying the absorption of CO 2 . In particular, we shall concentrate on primary amines, and especially MEA and the uptake of CO 2 , which have been the focus of theoretical research, and examine to what extent the results depend on the model and method adopted.…”
Section: Introductionmentioning
confidence: 99%