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Insight into the mechanism of the capture of CO2 by K2CO3 sorbent: A DFT study

Abstract

Adsorption and reactions of CO2 and H2O on both monoclinic and hexagonal crystal K2CO3 were investigated using density functional theory (DFT) approach. The calculated adsorption energies showed adsorption of the H2O molecule is clearly substantially stronger to K2CO3 surface than adsorption of CO2, except on the (001)-1 surface of hexagonal K2CO3 where CO2 is competitively adsorbed with H2O. Carbonation reaction easily occurs on pure K2CO3 involved two parallel paths: one is that adsorbed H2O reacts with molecular CO2 in gas to form bicarbonate, and the other is that H2O dissociates into OH and H before bicarbonate formation, and then OH reacts with gaseous CO2 to form bicarbonate. Our results indicate that adding support, promoter or using special technique to expose more (001)-1 surfaces in hexagonal K2CO3 may improve the conversion of CO2 to the bicarbonate, which provide theoretical direction for experimental preparation of K2CO3 sorbent to capture CO2.

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Publication details

The article was received on 20 Apr 2017, accepted on 04 Aug 2017 and first published on 04 Aug 2017


Article type: Paper
DOI: 10.1039/C7CP02579C
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    Insight into the mechanism of the capture of CO2 by K2CO3 sorbent: A DFT study

    H. Liu, Q. Qin, R. Zhang, L. Ling and B. Wang, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02579C

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