Solvent-mediated modification of thermodynamics and kinetics of monoethanolamine regeneration reaction in amine-stripping carbon capture: computational chemistry study

Nasser Afify* (Lead Author), Martin Sweatman

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

A major limitation of amine-based post-combustion carbon capture technology is the necessity to regenerate amines at high temperatures, which dramatically increases the operating costs. This paper concludes the effect of solvent choice as a possible route to modify the thermodynamics and kinetics characterizing the involved amine 6 regeneration reactions, and discusses whether these modifications can be economically beneficial. We report experimentally-benchmarked computational chemistry calculations of monoethanolamine (MEA) regeneration reactions employing aqueous and non-aqueous solvents with a wide range of dielectric constants. Unlike previous studies, our improved computational chemistry framework could accurately reproduce the right experimental activation energy of zwitterion formation. From the predicted reactions thermodynamics and kinetics, the use of non-aqueous solvents with small dielectric constants led to reductions in regeneration Gibbs free energies, activation barriers and enthalpy changes. This can reduce energy consumption, and gives an opportunity to run desorption columns at relatively lower temperatures, thus offering the possibility of relying on low-grade waste heat as an energy input.
Original languageEnglish
Article number014501
Number of pages14
JournalThe Journal of Chemical Physics
Volume160
Issue number1
Early online date2 Jan 2024
DOIs
Publication statusPublished - 7 Jan 2024

Fingerprint

Dive into the research topics of 'Solvent-mediated modification of thermodynamics and kinetics of monoethanolamine regeneration reaction in amine-stripping carbon capture: computational chemistry study'. Together they form a unique fingerprint.

Cite this