Molecular mechanisms for thermal degradation of CO2-loaded aqueous monoethanolamine solution: a first-principles study

Literature Information

Publication Date 2019-09-25
DOI 10.1039/C9CP04518J
Impact Factor 3.676
Authors

Bohak Yoon, Haley M. Stowe


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Abstract

Thermal degradation of aqueous monoethanolamine (MEA), a benchmark solvent, in CO2 capture processes still remains a challenge. Here, we present molecular mechanisms underlying thermal degradation of MEA based on ab initio molecular dynamics simulations coupled with metadynamics sampling. Isocyanate formation via dehydration of carbamic acid (MEACOOH) is predicted to be highly probable and more kinetically favorable than the competing cyclization–dehydration reaction to 2-oxazolidinone (OZD), albeit not substantially. Isocyanate may undergo cyclization to form OZD, which is found to be more facile in aqueous MEA solution than reaction with MEA to form urea, although the latter is thermodynamically more favorable than the former. Our simulations also clearly demonstrate that OZD is a long-lived intermediate that plays a key role in MEA thermal degradation to experimentally observed products. Overall, this work highlights the importance of entropic contributions associated with the local structure and dynamics of solvent molecules around the intermediates, which cannot be solely explained by thermodynamics, in predicting the mechanism and kinetics of thermal degradation of CO2-loaded aqueous amine solutions.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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