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

Stowe, Haley M.,Paek, Eunsu,Hwang, Gyeong S. The Royal Society of Chemistry 2016 Physical chemistry chemical physics Vol.18 No.36
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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. Graphic AbstractIn this theoretical study, we elucidate molecular mechanisms underlying CO2 absorption in aqueous piperazine (PZ) solution. <IMG SRC='http://pubs.rsc.org/services/images/RSCpubs.ePlatform.Service.FreeContent.ImageService.svc/ImageService/image/GA?id=c6cp03584a'>
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Fundamental Understanding of CO2 Capture and Regeneration in Aqueous Amines from First-Principles Studies: Recent Progress and Remaining Challenges

Stowe, Haley M.,Hwang, Gyeong S. American Chemical Society 2017 INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH - Vol.56 No.24
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Aqueous amine-based chemical scrubbing has been considered the most promising near-term solution for CO2 capture from flue gas. However, its widespread implementation is hindered by the high cost associated with the parasitic energy consumption during solvent regeneration, along with degradation and corrosion problems. Computer simulations have been widely used to improve our fundamental understanding of CO2 absorption materials and processes in efforts to design and develop high-performance, cost-effective solvents. Here, we review recent progress in first-principles studies on molecular mechanisms underlying CO2 absorption into aqueous amines and solvent regeneration. We also briefly discuss aspects that remain unclear, such as degradation and corrosion mechanisms, and the reaction-diffusion behavior of CO2 at the solvent/gas interface. This review highlights the increasingly significant role of first-principles-based atomistic modeling in exploring the function and properties of candidate materials, as well as the complex physicochemical phenomena underlying CO2 capture, solvent degradation, and corrosion, especially when direct experimental characterization at the atomic level may be difficult.Graphic Abstract <IMG SRC='http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/iecred/2017/iecred.2017.56.issue-24/acs.iecr.7b00213/production/images/medium/ie-2017-00213t_0012.gif'>

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