An experimental based optimization of a novel water lean amine solvent for post combustion CO2 capture process

Hwang, Jeong Hwan; Kim, Jeong‐Nam; Lee, Hee Won; Na, Jonggeol; Ahn, Byoung Sung; Lee, Sang Deuk; Kim, Hoon Sik; Lee, Hyunjoo; Lee, Ung

doi:10.1016/j.apenergy.2019.04.135

Cited by 59 publications

(31 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…8 Currently, chemical filtration using amine solvents, like monoethanolamine (MEA), is among the most employed processes to separate CO 2 . 9 However, it still shows some problems such as corrosion of equipment and high cost for regeneration. 9 Some alternatives have emerged, aiming to improve the CO 2 capture process.…”

Section: Introductionmentioning

confidence: 99%

“…9 However, it still shows some problems such as corrosion of equipment and high cost for regeneration. 9 Some alternatives have emerged, aiming to improve the CO 2 capture process. Microporous metal-organic frameworks (MOFs), 10 porous solids, 11 ionic liquids, 12,13 and membranes 14 are among the materials that have been tested for carbon capture.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

Quattrociocchi¹,

Oliveira²,

Carneiro³

et al. 2020

Preprint

View full text Add to dashboard Cite

The emission of carbon dioxide in large amounts is commonly believed to be the main cause of global climate changes. Development of CO 2 capture processes is still a big current challenge. Some anions have been studied for the gas sequestration process due their great affinity to CO 2 . In this work, electronic structure calculations were performed at the MP2/aug-cc-pvtz level to compute the interaction between 20 anions and CO 2 . A CBS scheme, using extrapolated energies, was also employed for both gas phase and solvent calculations. The reactions between the anions and CO 2 were therefore studied in four different conditions (gas phase, toluene, tetrahydrofuran and water). The trends observed for the reaction thermodynamics with the MP2 method is similar to that observed previously with the B3LYP-D3 and M06-2X functionals. The reactions in the gas phase are highly exothermic and do not involve any activation energy. The solvent effect reduces the exothermicity and induces an intrinsic activation barrier. The negative charge is dispersed in the adduct, leading to a weaker interaction in a polar solvent. Then, increasing the medium polarity, the energy difference between the adduct and the reactants decreases. We also observed a limit for solvent stabilization in the low dielectric constant range. For example, the results obtained with tetrahydrofuran are closer to those obtained with water than to those obtained with toluene. Considering both the thermodynamics of the reaction and the differential solvent effects, we were able to indicate anions derived from alkyl sulfides as the most convenient for CO 2 sequestration among the set here considered.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

Quattrociocchi¹,

Oliveira²,

Carneiro³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…Although technologies for CO 2 capture have advanced, their development still poses a great challenge nowadays and several issues remain [8]. Currently, chemical filtration using amine solvents, like monoethanolamine (MEA), is among the most employed processes to separate CO 2 [9]. However, it still shows some problems such as corrosion of equipment and high cost for regeneration [9].…”

Section: Introductionmentioning

confidence: 99%

“…They have shown that the interaction energy and stabilization of the zwitterion intermediate show high correlation with the basicity of the amines [15]. Different kinds of basic species, such as amines [9, 16] and benzyl‐chalcogenides [18] were also investigated by theoretical procedures, trying to quantify their capacity to react with CO 2 . Along the same lines, Varandas [19] and Sucarrat and Varandas [20] studied the capture of a CO 2 molecule by Li 3 N and Li 3 N 3 .…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

MP2 versus density functional theory calculations in CO₂‐sequestration reactions with anions: Basis set extrapolation and solvent effects

Quattrociocchi

Oliveira

Carneiro

et al. 2020

Int J of Quantum Chemistry

View full text Add to dashboard Cite

The emission of carbon dioxide in large amounts is commonly believed to be the main cause of global climate changes. Development of CO2 capture processes is still a big current challenge. Some anions have been studied for the gas sequestration process due their great affinity to CO2. In this work, electronic structure calculations were performed at the MP2/aug‐cc‐pvtz level to compute the interaction between 20 anions and CO2. A complete basis set scheme, using extrapolated energies, was also employed for both gas phase and solvent calculations. The reactions between the anions and CO2 were therefore studied in four different conditions (gas phase, toluene, tetrahydrofuran and water). The trends observed for the reaction thermodynamics with the MP2 method is similar to that observed previously with the B3LYP‐D3 and M06‐2X functionals. The reactions in the gas phase are highly exothermic and do not involve any activation energy. The solvent effect reduces the exothermicity and induces an intrinsic activation barrier. The negative charge is dispersed in the adduct, leading to a weaker interaction in a polar solvent. Then, increasing the medium polarity, the energy difference between the adduct and the reactants decreases. We also observed a limit for solvent stabilization in the low dielectric constant range. For example, the results obtained with tetrahydrofuran are closer to those obtained with water than to those obtained with toluene. Considering both the thermodynamics of the reaction and the differential solvent effects, we were able to indicate anions derived from alkyl sulfides as the most convenient for CO2 sequestration among the set here considered.

show abstract

Toward the practical application of directCO₂hydrogenation technology for methanol production

Lee

Kim

An³

et al. 2020

Int J Energy Res

View full text Add to dashboard Cite

An experimental based optimization of a novel water lean amine solvent for post combustion CO2 capture process

Cited by 59 publications

References 37 publications

Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

MP2 versus density functional theory calculations in CO₂‐sequestration reactions with anions: Basis set extrapolation and solvent effects

Toward the practical application of directCO₂hydrogenation technology for methanol production

Contact Info

Product

Resources

About

An experimental based optimization of a novel water lean amine solvent for post combustion CO2 capture process

Cited by 59 publications

References 37 publications

Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

Molecular orbital versus DFT calculations in CO2-sequestration reactions with anions: Basis set extrapolation and solvent effects

MP2 versus density functional theory calculations in CO2‐sequestration reactions with anions: Basis set extrapolation and solvent effects

Toward the practical application of directCO2hydrogenation technology for methanol production

Contact Info

Product

Resources

About

MP2 versus density functional theory calculations in CO₂‐sequestration reactions with anions: Basis set extrapolation and solvent effects

Toward the practical application of directCO₂hydrogenation technology for methanol production