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

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Date

2016

Authors

Kayı, Hakan
Tankal, Hilal
Kayi, Hakan
Alper, Erdogan

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Elsevier Sci Ltd

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Chemical Engineering
(2010)
Established in 2010, and aiming to train the students with the capacity to meet the demands of the 21st Century, the Chemical Engineering Department provides a sound chemistry background through intense coursework and laboratory practices, along with fundamental courses such as Physics and Mathematics within the freshman and sophomore years, following preparatory English courses.In the final two years of the program, engineering courses are offered with laboratory practice and state-of-the-art simulation programs, combining theory with practice.

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Abstract

In the scope of this work, new carbon dioxide binding organic liquids (CO(2)BOLs) were developed and kinetic parameters in terms of pseudo first-order rate constants for homogenous reaction between CO2 and CO(2)BOLs in 1-hexanol were obtained by using stopped-flow method with conductivity detection. As an amidine DBN (1,5-diazabicyclo[4.3.0]non-5-ene) and as a guanidine TBD (1,5,7-triazabicyclo[4.4.0]dec-5-ene) and BTMG (2-tert-butyl-1,1,3,3-tetramethylguanidine) were investigated. Experiments were performed by varying organic base (amidine or guanidine) weight percentage in 1-hexanol medium for a temperature range of 288-308 K. A modified termolecular reaction mechanism was used to analyse the experimental kinetic data. In addition, quantum chemical calculations by using B3LYP, MP2 and CCSD methods were performed to reveal the structural and energetic details of the single step termolecular reaction mechanism. Experimental and theoretical activation energies for these novel carbon dioxide capturing organic liquids were also unveiled. (C) 2016 Elsevier Ltd. All rights reserved.

Description

Kayi, Hakan/0000-0001-7300-0325; Yuksel Orhan, Ozge/0000-0003-0135-0363

Keywords

Carbon dioxide absorption, Carbon dioxide binding organic liquids, BTMG, TDB, Stopped-flow technique, DFT

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Citation

16

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Q2

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Q1

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Volume

49

Issue

Start Page

379

End Page

386

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