Cooperative CO<sub>2</sub> absorption by amino acid-based ionic liquids with balanced dual sites

Chen, Xiaoyan; Luo, Xiaoyan; Li, Jiaran; Qiu, Rongxing; Lin, Jinqing

doi:10.1039/c9ra09293e

Cited by 9 publications

(7 citation statements)

References 39 publications

(31 reference statements)

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“…One of the problems that has been only seldom explored in previous works , is why some of the liquids based on AA anions present molar absorption intakes (2:1 mechanism), which are larger than one. On the one hand, it is obvious that AA anions such as [Lys] − that have two −NH 2 groups allow for molar intakes larger than one thanks to the double reaction sites (for [Lys] − , a molar ratio of 1.6 has been measured , ).…”

Section: Introductionmentioning

confidence: 99%

CO₂ Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

Onofri

Bodo

2021

J. Phys. Chem. B

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CO 2 capture at the production site represents one of the accessible ways to reduce its emission in the atmosphere. In this context, CO 2 chemisorption is particularly advantageous and is often based on exploiting a liquid containing amino groups that can trap CO 2 due to their propensity to react with it to yield carbamic derivatives. A well-known class of ionic liquids based on amino acid anions might represent an ideal medium for CO 2 capture because, at difference with present implementations, they are known to be fully biocompatible. One of the problems is however the relatively low molar ratio of CO 2 absorption. Increasing this ratio turns out to be possible by choosing appropriate anions. We present here a set of accurate computations to elucidate the possible reaction paths that allow the anion to absorb two CO 2 molecules, thus effectively doubling the overall intake. An extensive exploration of some reaction mechanisms suggests that some of them might be quite efficient even under mild conditions.

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Section: Introductionmentioning

confidence: 99%

CO₂ Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

Onofri

Bodo

2021

J. Phys. Chem. B

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“…One of the problems which has been only seldom explored in previous works 43,44 is why some of the liquids based on AA anions present molar absorption intakes (2:1 mechanism) which are larger than one. On the one hand, it is obvious that AA anions such as [Lys]that have two -NH 2 groups allows for molar intakes larger than 1 thanks to the double reaction sites (for [Lys]a molar ratio of 1.6 has been measured 43,45 ).…”

Section: (R2)mentioning

confidence: 99%

Hydrogen bonding in biocompatible ionic liquids: an ab-initio characterization of dimeric interactions

Donne¹,

Adenusi²,

Porcelli³

et al. 2021

Electron. Struct.

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CO 2 capture at the production site represents one of the accessible ways to reduce its emission in the atmosphere. In this context, CO 2 chemisorption is particularly advantageous and is often based on exploiting a liquid containing amino groups that can trap CO 2 due their propensity to react with it to yield carbamic derivatives. A well-known class of ionic liquids based on amino acids anions might represent an ideal medium for CO 2 capture because, at difference with present implementations, they are known to be fully biocompatible. One of the problems is however the relatively low molar ratio of CO 2 absorption. Increasing this ratio turns out to be possible by choosing appropriate anions. We present here a set of accurate computations to elucidate the possible reaction paths that allow the anion to absorb two CO 2 molecules, thus effectively doubling the overall intake. An extensive exploration of some reaction mechanisms suggests that some of them might be quite efficient even under mild conditions.

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“…In analogy with what has been seen for CO 2 [ 19 , 20 ], we explore the reaction mechanisms between an amino acid (AA) anion and SO 2 . Amino acid-based ILs (AAILS) have attracted the interest of a part of the research community because of their intrinsic biocompatibility [ 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ] and, in particular, have been implemented as efficient chemisorbing media for CO 2 absorption from flue gas [ 30 , 31 , 32 , 33 , 34 , 35 , 36 ].…”

Section: Introductionmentioning

confidence: 99%

A Computational Analysis of the Reaction of SO2 with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids

et al. 2022

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We report a series of calculations to elucidate one possible mechanism of SO2 chemisorption in amino acid-based ionic liquids. Such systems have been successfully exploited as CO2 absorbents and, since SO2 is also a by-product of fossil fuels’ combustion, their ability in capturing SO2 has been assessed by recent experiments. This work is exclusively focused on evaluating the efficiency of the chemical trapping of SO2 by analyzing its reaction with the amino group of the amino acid. We have found that, overall, SO2 is less reactive than CO2, and that the specific amino acid side chain (either acid or basic) does not play a relevant role. We noticed that bimolecular absorption processes are quite unlikely to take place, a notable difference with CO2. The barriers along the reaction paths are found to be non-negligible, around 7–11 kcal/mol, and the thermodynamic of the reaction appears, from our models, unfavorable.

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Cooperative CO₂ absorption by amino acid-based ionic liquids with balanced dual sites

Abstract: Cooperative CO2 absorption by anion functionalized ILs with dual sites including amino acid group (AA) and basic anion (R) could be achieved through regulating the relative activation of two sites.

Cited by 9 publications

References 39 publications

CO₂ Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

CO₂ Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

Hydrogen bonding in biocompatible ionic liquids: an ab-initio characterization of dimeric interactions

A Computational Analysis of the Reaction of SO2 with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids

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Cooperative CO2 absorption by amino acid-based ionic liquids with balanced dual sites

Abstract: Cooperative CO2 absorption by anion functionalized ILs with dual sites including amino acid group (AA) and basic anion (R) could be achieved through regulating the relative activation of two sites.

Cited by 9 publications

References 39 publications

CO2 Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

CO2 Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

Hydrogen bonding in biocompatible ionic liquids: an ab-initio characterization of dimeric interactions

A Computational Analysis of the Reaction of SO2 with Amino Acid Anions: Implications for Its Chemisorption in Biobased Ionic Liquids

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Product

Resources

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Cooperative CO₂ absorption by amino acid-based ionic liquids with balanced dual sites

CO₂ Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes

CO₂ Capture in Biocompatible Amino Acid Ionic Liquids: Exploring the Reaction Mechanisms for Bimolecular Absorption Processes