Computational and experimental studies on the CO2 adsorption of layered double hydroxide intercalated by anionic surfactant


The Mg[sbnd]Al, Ca[sbnd]Al, Zn[sbnd]Al and Mg[sbnd]Fe layered double hydroxides intercalated by sodium dodecyl sulfate was prepared by a co-precipitation method. These materials were characterized by elemental analysis, Powder X-ray diffraction (XRD) and N2 physical adsorption and desorption. Adsorption of CO2 on the samples was investigated by thermogravimetric analysis at 30 °C under 1 bar. The samples had a CO2 adsorption capacity in the range of 0.35–0.58 mmol/g. Ca[sbnd]Al layered double hydroxide intercalated by sodium dodecyl sulfate (SDS) had the highest CO2 adsorption capacity. The layered structures were analyzed by using quantum chemical calculation methods. The simulation results showed that CO2 adsorption capacity was correlated to the ELUMO and the density of Lowest Unoccupied Molecular Orbital (LUMO). The higher ELUMO and density of LUMO orbitals promoted the formation of O-H…O hydrogen bonds, which leaded to the higher CO2 adsorption capacity.

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Divisions: College of Engineering & Physical Sciences > School of Infrastructure and Sustainable Engineering > Chemical Engineering & Applied Chemistry
College of Engineering & Physical Sciences > Aston Institute of Materials Research (AIMR)
College of Engineering & Physical Sciences
Funding Information: The work was supported by the Open Project Program of the State Key Laboratory of Chemical Engineering ( SKL-ChE-11A02 ), Zhejiang Provincial Middle-aged Subject Leaders Project ( pd2013011 ) and Ningbo Bureau of Science and Technology (Grant No. 2012B100
Additional Information: © 2020, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
Uncontrolled Keywords: Adsorption,Carbon Capture,Layered double Hydroxide,Quantum Chemical Calculation,Geology,Geochemistry and Petrology
Publication ISSN: 1872-9053
Last Modified: 19 Feb 2024 08:31
Date Deposited: 30 Mar 2020 07:25
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Related URLs: http://www.scop ... tnerID=8YFLogxK (Scopus URL)
https://www.sci ... 1216?via%3Dihub (Publisher URL)
PURE Output Type: Article
Published Date: 2020-06-01
Published Online Date: 2020-03-14
Accepted Date: 2020-03-08
Authors: Liu, Qiuping
Zhao, Yu
Jiang, Zhe
Cui, Yanhong
Wang, Jiawei (ORCID Profile 0000-0001-5690-9107)
Ai, Ning

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