Kinetics of CO 2 capture by carbon dioxide binding organic liquids: Experimental and molecular modelling studies

Orhan, Özge Yüksel; Tankal, Hilal; Kayı, Hakan; Alper, Erdoğan

doi:10.1016/j.ijggc.2016.03.023

Cited by 18 publications

(8 citation statements)

References 43 publications

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“…As we mentioned in our previous study, the coupled cluster method with single and double excitations (CCSD) produces high errors for activation energies of similar termolecular systems. 15 Hence it was not taken into account during the Ea calculations in this study. Germany).…”

Section: Computational Resultsmentioning

confidence: 99%

Experimental and theoretical investigation of the reaction between CO$_{2}$ and carbon dioxide binding organic liquids

Tankal¹,

Orhan²,

Alper³

et al. 2016

Turk J Chem

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The reaction kinetics of CO 2 absorption into new carbon dioxide binding organic liquids (CO 2 BOLs) was comprehensively studied to evaluate their potential for CO 2 removal. A stopped-flow apparatus with conductivity detection was used to determine the CO 2 absorption kinetics of novel CO 2 BOLs composed of DBN (1,.0]non-5ene)/1-propanol and TBD (1,5,7-triazabicyclo[4.4.0]dec-5-ene)/1-butanol. A modified termolecular reaction mechanism for the reaction of CO 2 with CO 2 BOLs was used to calculate the observed pseudo-first-order rate constant k 0 (s −1 ) and second-order reaction rate constant k 2 (m 3 /kmol.s). Experiments were performed by varying organic base (DBN or TBD) weight percentage in alcohol medium for a temperature range of 288-308 K. It was found that k 0 increased with increasing amine concentration and temperature. By comparing using two different CO 2 BOL systems, it was observed that the TBD/1-butanol system has faster reaction kinetics than the DBN/1-propanol system. Finally, experimental and theoretical activation energies of these CO 2 BOL systems were obtained and compared. Quantum chemical calculations using spin restricted B3LYP and MP2 methods were utilized to reveal the structural and energetic details of the single-step termolecular reaction mechanism.

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Section: Computational Resultsmentioning

confidence: 99%

Experimental and theoretical investigation of the reaction between CO$_{2}$ and carbon dioxide binding organic liquids

Tankal¹,

Orhan²,

Alper³

et al. 2016

Turk J Chem

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“…Consequently, large‐scale CO 2 capture and sequestration (CCS) studies have recently received worldwide attention . Various materials, such as, lithium silicate , magnesium oxide , sodium or potassium bicarbonate , , calcium oxide , ionic liquids , carbon dioxide binding organic liquids , , and mixed‐matrix membranes , have been proposed to scrub CO 2 on a large scale. Calcium‐looping , technology has received widespread attention as one of the most promising methods to capture CO 2 during coal gasification processes, sorption‐enhanced stream processes (SESRs), and large‐scale post‐combustion CO 2 ‐capture processes.…”

Section: Introductionmentioning

confidence: 99%

“…Capturing CO 2 from carbon‐emission sources in situ , , e.g., thermal power plants and cement plants, is critical . Calcium‐looping technology has received significant attention as a method to capture CO 2 during coal gasification processes, sorption‐enhanced stream processes (SESRs), and post‐combustion CO 2 ‐capture processes.…”

Section: Introductionmentioning

confidence: 99%

Natural Calcium‐Based Sorbents Doped with Sea Salt for Cyclic CO₂ Capture

Luo

Zheng

et al. 2017

Chem Eng & Technol

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The calcium‐looping process for post‐combustion carbon dioxide capture, an economically and technically feasible method suitable for large‐scale use, has recently gained much attention. However, the capture capacity of calcium‐based sorbents rapidly decreases after only a few cycles. Herein, calcium‐based sorbents with enhanced cyclic CO2‐capture capacity have been derived from cheap, natural raw materials by using a simple impregnation method. Limestone and shells were used as the calcium‐based raw materials, with sea salt as dopant. Modified limestone had the highest CO2‐capture capacity after multiple carbonation‐calcination cycles. Sea‐salt‐doped sorbent showed a relatively stable porous surface during cycles, which resulted in a higher CO2‐capture capacity.

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“…For a guanidine base such as 2- tert -butyl-1,1,3,3-tetramethylguanidine (BTMG) or an amidine base like 1,5-diazabicyclo[4.3.0]non-5-ene (DBN) and 1,8-diazabicyclo [5.4.0]undec-7-ene (DBU) with an alcohol, a modified termolecular reaction mechanism can be applied for COS absorption reactions similar to that of the carbon dioxide binding organic liquids (CO 2 BOLs), which we studied recently, − as given below …”

Section: Introductionmentioning

confidence: 99%

“…For DBU, DBN, and BTMG containing COS capture systems, eq indicates the k o for the mechanism (), resembling the CO 2 BOL systems. − …”

Section: Introductionmentioning

confidence: 99%

Capture of Carbonyl Sulfide by Organic Liquid Mixtures: A Systematic DFT Investigation

Abduesslam

Kayı

2021

Ind. Eng. Chem. Res.

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Potential use of organic liquid mixtures consisting of amines, 1,5-diazabicyclo[4.3.0]non-5-ene (DBN), 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU), 2-tert-butyl-1,1,3,3-tetramethylguanidine (BTMG), and linear alcohols (methanol, ethanol, 1-propanol, 1-butanol, 1-pentanol, and 1-hexanol) in the capture of carbonyl sulfide is comprehensively and systematically investigated by density functional theory calculations at the ωB97X-D3/6-311++G(d,p) level of theory. In total, eighteen different systems as a combination of amines and alcohols are taken into account. A modified single-step, termolecular reaction mechanism among amine, alcohol, and carbonyl sulfide is considered. The findings from structural, thermodynamic, and kinetic analyses indicated that suggested reaction mechanisms for the eighteen different systems being studied are thermodynamically feasible, and the organic liquid mixture of BTMG with methanol yields the lowest energy barrier and the highest reaction rate constant in the capture of carbonyl sulfide.

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Kinetics of CO 2 capture by carbon dioxide binding organic liquids: Experimental and molecular modelling studies

Cited by 18 publications

References 43 publications

Experimental and theoretical investigation of the reaction between CO$_{2}$ and carbon dioxide binding organic liquids

Experimental and theoretical investigation of the reaction between CO$_{2}$ and carbon dioxide binding organic liquids

Natural Calcium‐Based Sorbents Doped with Sea Salt for Cyclic CO₂ Capture

Capture of Carbonyl Sulfide by Organic Liquid Mixtures: A Systematic DFT Investigation

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Kinetics of CO 2 capture by carbon dioxide binding organic liquids: Experimental and molecular modelling studies

Cited by 18 publications

References 43 publications

Experimental and theoretical investigation of the reaction between CO$_{2}$ and carbon dioxide binding organic liquids

Experimental and theoretical investigation of the reaction between CO$_{2}$ and carbon dioxide binding organic liquids

Natural Calcium‐Based Sorbents Doped with Sea Salt for Cyclic CO2 Capture

Capture of Carbonyl Sulfide by Organic Liquid Mixtures: A Systematic DFT Investigation

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Product

Resources

About

Natural Calcium‐Based Sorbents Doped with Sea Salt for Cyclic CO₂ Capture