First-principles assessment of CO2 capture mechanisms in aqueous piperazine solution

文献情報

出版日 2016-08-15

DOI 10.1039/C6CP03584A

インパクトファクター 3.676

著者

Haley M. Stowe, Eunsu Paek

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要旨

Piperazine (PZ) and its blends have emerged as attractive solvents for CO2 capture, but the underlying reaction mechanisms still remain uncertain. Our study particularly focuses on assessing the relative roles of PZCOO− and PZH+ produced from the PZ + CO2 reaction. PZCOO− is found to directly react with CO2 forming COO−PZCOO−, whereas PZH+ will not. However, COO−PZCOO− appears very unlikely to be produced in thermodynamic equilibrium with monocarbamates, suggesting that its existence would predominantly originate from the surface reaction that likely occurs. We also find production of H+PZCOO− to be more probable with increasing CO2 loading, due partly to the thermodynamic favorability of the PZH+ + PZCOO− → H+PZCOO− + PZ reaction; the facile PZ liberation may contribute to its relatively high CO2 absorption rate. This study highlights an accurate description of surface reaction and the solvent composition effect is critical in thermodynamic and kinetic models for predicting the CO2 capture processes.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 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.

First-principles assessment of CO2 capture mechanisms in aqueous piperazine solution

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