NDLI: Insights into amine-based CO$_{2}$ capture: an ab initio self-consistent reaction field investigation

Content Provider	SpringerLink
Author	Jackson, Phil Beste, Ariana Attalla, Moetaz
Copyright Year	2010
Abstract	Ab initio many-body perturbation theory (MP2/6-311++G(,dp)), density functional theory (B3LYP/6-31++G(d,p)) and self-consistent reaction field (IEF-PCM UA HF/6-31G(d)) calculations have been used to study the CO$_{2}$ capture reagents NH$_{3}$, 2-hydroxyethylamine (MEA), diaminoethane (EN), 2-amino-1-propanol (2A1P), diethanolamine (DEA), N-methyl-2-hydroxyethylamine (N-methylMEA), 2-amino-2-methyl-1-propanol (AMP), trishydroxymethylaminomethane (tris), piperazine (PZ) and piperidine (PD). This study involved full conformational searches of the capture amines in their native and protonated forms, and their carbamic acid and carbamate derivatives. Using this data, we were able to compute Boltzmann-averaged thermodynamic values for the amines, carbamates and carbamic acid derivatives, as well as equilibrium constants for a series of ‘universal’ aqueous capture reactions. Important findings include (i) relative pK $_{a}$ values for the carbamic acid derivatives are a useful measure of carbamate stability, due to a particular chemical resonance which is also manifest in short computed N–CO$_{2}$H bonds at both levels of theory, (ii) the computational results for sterically hindered amines such as AMP and tris are consistent with these species forming carbamates which readily hydrolyse and (iii) the amine-catalysed reaction between OH$^{−}$ and CO$_{2}$ to generate bicarbonate correlates with amine pK $_{a}$. Thermodynamic data from the ab initio computations predicts that the heterocycles PD and PZ and the acyclic sorbent EN are good choices for a capture solvent. AMP and tris perform poorly in comparison.
Starting Page	537
Ending Page	549
Page Count	13
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	22
Issue Number	3
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2010-12-30
Publisher Place	Boston
Access Restriction	Subscribed
Subject Keyword	Post-combustion capture Amine Ab initio Piperazine Alkanolamine Physical Chemistry Computer Applications in Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Physical and Theoretical Chemistry

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